REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH Y.KOLDOBSKAYA,E.M.DUGUID,D.M.SHECHNER,N.B.SUSLOV,J.YE, REMARK 1 AUTH 2 S.S.SIDHU,D.P.BARTEL,S.KOIDE,A.A.KOSSIAKOFF,J.A.PICCIRILLI REMARK 1 TITL A PORTABLE RNA SEQUENCE WHOSE RECOGNITION BY A SYNTHETIC REMARK 1 TITL 2 ANTIBODY FACILITATES STRUCTURAL DETERMINATION. REMARK 1 REF NAT.STRUCT.MOL.BIOL. 2010 REMARK 1 REFN ESSN 1545-9985 REMARK 1 PMID 21151117 REMARK 1 DOI 10.1038/NSMB.1945 REMARK 2 REMARK 2 RESOLUTION. 3.10 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : REFMAC 5.4.0073 REMARK 3 AUTHORS : MURSHUDOV,VAGIN,DODSON REMARK 3 REMARK 3 REFINEMENT TARGET : MAXIMUM LIKELIHOOD REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 3.10 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 50.00 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 REMARK 3 COMPLETENESS FOR RANGE (%) : 98.2 REMARK 3 NUMBER OF REFLECTIONS : 52239 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM REMARK 3 R VALUE (WORKING + TEST SET) : 0.208 REMARK 3 R VALUE (WORKING SET) : 0.207 REMARK 3 FREE R VALUE : 0.225 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.100 REMARK 3 FREE R VALUE TEST SET COUNT : 2648 REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : 20 REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 3.10 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 3.18 REMARK 3 REFLECTION IN BIN (WORKING SET) : 3126 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 84.24 REMARK 3 BIN R VALUE (WORKING SET) : 0.3170 REMARK 3 BIN FREE R VALUE SET COUNT : 157 REMARK 3 BIN FREE R VALUE : 0.3470 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 6604 REMARK 3 NUCLEIC ACID ATOMS : 5470 REMARK 3 HETEROGEN ATOMS : 37 REMARK 3 SOLVENT ATOMS : 104 REMARK 3 REMARK 3 B VALUES. REMARK 3 B VALUE TYPE : LIKELY RESIDUAL REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : 68.09 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : 0.79000 REMARK 3 B22 (A**2) : -0.47000 REMARK 3 B33 (A**2) : -0.31000 REMARK 3 B12 (A**2) : 0.00000 REMARK 3 B13 (A**2) : 0.00000 REMARK 3 B23 (A**2) : 0.00000 REMARK 3 REMARK 3 ESTIMATED OVERALL COORDINATE ERROR. REMARK 3 ESU BASED ON R VALUE (A): 3.659 REMARK 3 ESU BASED ON FREE R VALUE (A): 0.356 REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.283 REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 35.104 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.937 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.933 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT REMARK 3 BOND LENGTHS REFINED ATOMS (A): 13092 ; 0.006 ; 0.021 REMARK 3 BOND LENGTHS OTHERS (A): NULL ; NULL ; NULL REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 19152 ; 1.323 ; 2.498 REMARK 3 BOND ANGLES OTHERS (DEGREES): NULL ; NULL ; NULL REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 870 ; 4.760 ; 5.000 REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 256 ;31.653 ;23.672 REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 1072 ;14.239 ;15.000 REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 32 ;13.073 ;15.000 REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 2328 ; 0.058 ; 0.200 REMARK 3 GENERAL PLANES REFINED ATOMS (A): 7802 ; 0.003 ; 0.021 REMARK 3 GENERAL PLANES OTHERS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED CONTACTS OTHERS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED TORSION OTHERS (A): NULL ; NULL ; NULL REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 H-BOND (X...Y) OTHERS (A): NULL ; NULL ; NULL REMARK 3 POTENTIAL METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 POTENTIAL METAL-ION OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY VDW REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY VDW OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY H-BOND OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY METAL-ION OTHERS (A): NULL ; NULL ; NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT REMARK 3 MAIN-CHAIN BOND REFINED ATOMS (A**2): 4348 ; 0.191 ; 1.500 REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 7026 ; 0.410 ; 2.000 REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 8744 ; 0.716 ; 3.000 REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 12126 ; 1.250 ; 4.500 REMARK 3 REMARK 3 ANISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT REMARK 3 RIGID-BOND RESTRAINTS (A**2): NULL ; NULL ; NULL REMARK 3 SPHERICITY; FREE ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 SPHERICITY; BONDED ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 REMARK 3 NCS RESTRAINTS STATISTICS REMARK 3 NUMBER OF DIFFERENT NCS GROUPS : 4 REMARK 3 REMARK 3 NCS GROUP NUMBER : 1 REMARK 3 CHAIN NAMES : L B REMARK 3 NUMBER OF COMPONENTS NCS GROUP : 1 REMARK 3 COMPONENT C SSSEQI TO C SSSEQI CODE REMARK 3 1 L 1 L 215 1 REMARK 3 1 B 1 B 215 1 REMARK 3 GROUP CHAIN COUNT RMS WEIGHT REMARK 3 TIGHT POSITIONAL 1 L (A): 1629 ; 0.020 ; 0.050 REMARK 3 TIGHT POSITIONAL 1 B (A): 1629 ; 0.020 ; 0.050 REMARK 3 TIGHT THERMAL 1 L (A**2): 1629 ; 0.020 ; 0.500 REMARK 3 TIGHT THERMAL 1 B (A**2): 1629 ; 0.020 ; 0.500 REMARK 3 REMARK 3 NCS GROUP NUMBER : 2 REMARK 3 CHAIN NAMES : H A REMARK 3 NUMBER OF COMPONENTS NCS GROUP : 1 REMARK 3 COMPONENT C SSSEQI TO C SSSEQI CODE REMARK 3 1 H 1 H 233 1 REMARK 3 1 A 1 A 233 1 REMARK 3 GROUP CHAIN COUNT RMS WEIGHT REMARK 3 TIGHT POSITIONAL 2 H (A): 1673 ; 0.010 ; 0.050 REMARK 3 TIGHT POSITIONAL 2 A (A): 1673 ; 0.010 ; 0.050 REMARK 3 TIGHT THERMAL 2 H (A**2): 1673 ; 0.020 ; 0.500 REMARK 3 TIGHT THERMAL 2 A (A**2): 1673 ; 0.020 ; 0.500 REMARK 3 REMARK 3 NCS GROUP NUMBER : 3 REMARK 3 CHAIN NAMES : M C REMARK 3 NUMBER OF COMPONENTS NCS GROUP : 1 REMARK 3 COMPONENT C SSSEQI TO C SSSEQI CODE REMARK 3 1 M 1 M 128 1 REMARK 3 1 C 1 C 128 1 REMARK 3 GROUP CHAIN COUNT RMS WEIGHT REMARK 3 TIGHT POSITIONAL 3 M (A): 2777 ; 0.050 ; 0.050 REMARK 3 TIGHT POSITIONAL 3 C (A): 2777 ; 0.050 ; 0.050 REMARK 3 TIGHT THERMAL 3 M (A**2): 2777 ; 0.020 ; 0.500 REMARK 3 TIGHT THERMAL 3 C (A**2): 2777 ; 0.020 ; 0.500 REMARK 3 REMARK 3 NCS GROUP NUMBER : 4 REMARK 3 CHAIN NAMES : M C REMARK 3 NUMBER OF COMPONENTS NCS GROUP : 1 REMARK 3 COMPONENT C SSSEQI TO C SSSEQI CODE REMARK 3 1 M 122 M 137 1 REMARK 3 1 C 122 C 137 1 REMARK 3 GROUP CHAIN COUNT RMS WEIGHT REMARK 3 TIGHT POSITIONAL 4 M (A): 68 ; 0.030 ; 0.050 REMARK 3 TIGHT POSITIONAL 4 C (A): 68 ; 0.030 ; 0.050 REMARK 3 TIGHT THERMAL 4 M (A**2): 68 ; 0.050 ; 0.500 REMARK 3 TIGHT THERMAL 4 C (A**2): 68 ; 0.050 ; 0.500 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 10 REMARK 3 REMARK 3 TLS GROUP : 1 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : L 1 L 108 REMARK 3 ORIGIN FOR THE GROUP (A): 22.7110 53.2290 -43.8020 REMARK 3 T TENSOR REMARK 3 T11: -0.3484 T22: -0.1957 REMARK 3 T33: -0.2483 T12: 0.0176 REMARK 3 T13: 0.1485 T23: 0.0384 REMARK 3 L TENSOR REMARK 3 L11: 2.1197 L22: 4.5663 REMARK 3 L33: 3.0859 L12: 1.5972 REMARK 3 L13: -0.4520 L23: -0.5911 REMARK 3 S TENSOR REMARK 3 S11: -0.2023 S12: -0.0650 S13: -0.1673 REMARK 3 S21: -0.0205 S22: -0.2294 S23: -0.2272 REMARK 3 S31: -0.0751 S32: 0.2953 S33: 0.4318 REMARK 3 REMARK 3 TLS GROUP : 2 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : B 1 B 108 REMARK 3 ORIGIN FOR THE GROUP (A): 53.2780 22.5790 9.8520 REMARK 3 T TENSOR REMARK 3 T11: -0.2308 T22: -0.3494 REMARK 3 T33: -0.2628 T12: 0.0067 REMARK 3 T13: -0.0360 T23: -0.1306 REMARK 3 L TENSOR REMARK 3 L11: 5.5457 L22: 2.0512 REMARK 3 L33: 3.1099 L12: 1.5593 REMARK 3 L13: 0.0598 L23: 0.4125 REMARK 3 S TENSOR REMARK 3 S11: -0.2174 S12: -0.0589 S13: 0.2493 REMARK 3 S21: -0.0048 S22: -0.1863 S23: 0.1417 REMARK 3 S31: -0.2980 S32: 0.0335 S33: 0.4038 REMARK 3 REMARK 3 TLS GROUP : 3 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : L 109 L 213 REMARK 3 ORIGIN FOR THE GROUP (A): 47.4750 71.4220 -26.9990 REMARK 3 T TENSOR REMARK 3 T11: -0.1732 T22: -0.1031 REMARK 3 T33: -0.1670 T12: -0.1575 REMARK 3 T13: -0.0067 T23: 0.1775 REMARK 3 L TENSOR REMARK 3 L11: 5.2078 L22: 2.3496 REMARK 3 L33: 5.7676 L12: -0.4554 REMARK 3 L13: 3.6700 L23: -0.8823 REMARK 3 S TENSOR REMARK 3 S11: 0.1862 S12: -0.4541 S13: -0.1627 REMARK 3 S21: 0.4155 S22: -0.3569 S23: -0.3314 REMARK 3 S31: 0.0888 S32: 0.0727 S33: 0.1706 REMARK 3 REMARK 3 TLS GROUP : 4 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : B 109 B 213 REMARK 3 ORIGIN FOR THE GROUP (A): 71.7020 47.1480 -6.9720 REMARK 3 T TENSOR REMARK 3 T11: -0.1195 T22: -0.1480 REMARK 3 T33: -0.1589 T12: -0.1548 REMARK 3 T13: -0.1832 T23: 0.0043 REMARK 3 L TENSOR REMARK 3 L11: 2.1338 L22: 4.9209 REMARK 3 L33: 5.9343 L12: 0.0051 REMARK 3 L13: 0.9603 L23: -3.4236 REMARK 3 S TENSOR REMARK 3 S11: -0.4344 S12: 0.3894 S13: 0.2828 REMARK 3 S21: -0.4895 S22: 0.2968 S23: 0.2258 REMARK 3 S31: -0.1472 S32: -0.1313 S33: 0.1375 REMARK 3 REMARK 3 TLS GROUP : 5 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : H 3 H 125 REMARK 3 ORIGIN FOR THE GROUP (A): 19.5000 42.4520 -25.6410 REMARK 3 T TENSOR REMARK 3 T11: -0.2194 T22: -0.1495 REMARK 3 T33: -0.1094 T12: -0.0244 REMARK 3 T13: 0.1358 T23: 0.1767 REMARK 3 L TENSOR REMARK 3 L11: 2.7247 L22: 3.9562 REMARK 3 L33: 3.6542 L12: 2.7995 REMARK 3 L13: 1.1366 L23: 1.5540 REMARK 3 S TENSOR REMARK 3 S11: 0.2049 S12: -0.4189 S13: -0.4530 REMARK 3 S21: 0.4997 S22: -0.3113 S23: -0.3139 REMARK 3 S31: -0.0465 S32: 0.0446 S33: 0.1065 REMARK 3 REMARK 3 TLS GROUP : 6 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 3 A 125 REMARK 3 ORIGIN FOR THE GROUP (A): 42.4780 19.4740 -8.3190 REMARK 3 T TENSOR REMARK 3 T11: -0.1584 T22: -0.1777 REMARK 3 T33: -0.1108 T12: -0.0323 REMARK 3 T13: -0.1760 T23: -0.1414 REMARK 3 L TENSOR REMARK 3 L11: 3.6320 L22: 3.2593 REMARK 3 L33: 3.3712 L12: 2.8078 REMARK 3 L13: -1.8059 L23: -1.0861 REMARK 3 S TENSOR REMARK 3 S11: -0.2853 S12: 0.5154 S13: 0.3030 REMARK 3 S21: -0.4951 S22: 0.1974 S23: 0.4781 REMARK 3 S31: 0.0141 S32: 0.0076 S33: 0.0880 REMARK 3 REMARK 3 TLS GROUP : 7 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : H 126 H 226 REMARK 3 ORIGIN FOR THE GROUP (A): 36.8310 74.3020 -15.6620 REMARK 3 T TENSOR REMARK 3 T11: -0.0041 T22: 0.2193 REMARK 3 T33: -0.2580 T12: -0.1369 REMARK 3 T13: 0.0112 T23: 0.0495 REMARK 3 L TENSOR REMARK 3 L11: 2.5749 L22: 6.0993 REMARK 3 L33: 2.9204 L12: 1.2166 REMARK 3 L13: -0.1438 L23: -1.2053 REMARK 3 S TENSOR REMARK 3 S11: 0.3757 S12: -0.8108 S13: 0.1059 REMARK 3 S21: 0.9815 S22: -0.3494 S23: 0.2024 REMARK 3 S31: -0.3766 S32: -0.3494 S33: -0.0262 REMARK 3 REMARK 3 TLS GROUP : 8 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 126 A 226 REMARK 3 ORIGIN FOR THE GROUP (A): 74.4790 36.5090 -18.3190 REMARK 3 T TENSOR REMARK 3 T11: 0.1722 T22: 0.0064 REMARK 3 T33: -0.2648 T12: -0.1354 REMARK 3 T13: -0.0562 T23: -0.0010 REMARK 3 L TENSOR REMARK 3 L11: 6.4121 L22: 2.8828 REMARK 3 L33: 2.7033 L12: 1.0782 REMARK 3 L13: 1.8049 L23: 0.4250 REMARK 3 S TENSOR REMARK 3 S11: -0.2875 S12: 0.9560 S13: -0.1549 REMARK 3 S21: -0.7705 S22: 0.3149 S23: 0.0101 REMARK 3 S31: 0.2134 S32: 0.3276 S33: -0.0275 REMARK 3 REMARK 3 TLS GROUP : 9 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : M 1 M 121 REMARK 3 ORIGIN FOR THE GROUP (A): 8.4650 29.0960 -67.4210 REMARK 3 T TENSOR REMARK 3 T11: 0.0886 T22: -0.0790 REMARK 3 T33: 0.0909 T12: -0.0806 REMARK 3 T13: 0.3687 T23: -0.1676 REMARK 3 L TENSOR REMARK 3 L11: 1.5003 L22: 0.4682 REMARK 3 L33: 1.4870 L12: 0.8023 REMARK 3 L13: 0.7727 L23: 0.2064 REMARK 3 S TENSOR REMARK 3 S11: -0.3054 S12: 0.3860 S13: -0.3269 REMARK 3 S21: -0.2403 S22: 0.1369 S23: -0.0576 REMARK 3 S31: 0.1907 S32: -0.0844 S33: 0.1684 REMARK 3 REMARK 3 TLS GROUP : 10 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : C 1 C 121 REMARK 3 ORIGIN FOR THE GROUP (A): 29.0890 8.4510 33.4350 REMARK 3 T TENSOR REMARK 3 T11: -0.0886 T22: 0.0750 REMARK 3 T33: 0.1065 T12: -0.0782 REMARK 3 T13: 0.1897 T23: -0.3621 REMARK 3 L TENSOR REMARK 3 L11: 0.4696 L22: 1.6427 REMARK 3 L33: 1.4871 L12: 0.8063 REMARK 3 L13: -0.0719 L23: -0.7409 REMARK 3 S TENSOR REMARK 3 S11: 0.1608 S12: -0.2321 S13: 0.0600 REMARK 3 S21: 0.4296 S22: -0.3216 S23: 0.3399 REMARK 3 S31: 0.1021 S32: -0.1814 S33: 0.1609 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : MASK REMARK 3 PARAMETERS FOR MASK CALCULATION REMARK 3 VDW PROBE RADIUS : 1.20 REMARK 3 ION PROBE RADIUS : 0.80 REMARK 3 SHRINKAGE RADIUS : 0.80 REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: U VALUES : RESIDUAL ONLY REMARK 4 REMARK 4 3IVK COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 16-SEP-09. REMARK 100 THE RCSB ID CODE IS RCSB054918. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 02-APR-09 REMARK 200 TEMPERATURE (KELVIN) : NULL REMARK 200 PH : 6.0 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : APS REMARK 200 BEAMLINE : 21-ID-D REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.127 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : DIFFRACTOMETER REMARK 200 DETECTOR MANUFACTURER : MARMOSAIC 300 MM CCD REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000 REMARK 200 DATA SCALING SOFTWARE : HKL-2000 REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 52330 REMARK 200 RESOLUTION RANGE HIGH (A) : 3.100 REMARK 200 RESOLUTION RANGE LOW (A) : 50.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 98.2 REMARK 200 DATA REDUNDANCY : 6.700 REMARK 200 R MERGE (I) : 0.15500 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 6.1000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 3.10 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 3.15 REMARK 200 COMPLETENESS FOR SHELL (%) : 79.6 REMARK 200 DATA REDUNDANCY IN SHELL : 3.40 REMARK 200 R MERGE FOR SHELL (I) : 0.58500 REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : NULL REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT REMARK 200 SOFTWARE USED: PHASER REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 70.19 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 4.13 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: FAB-RNA: 10 MM TRIS PH 7.6, 20.1 MM REMARK 280 MGCL2, 0.1 MM EDTA, 150 MM NACL. SCREEN SOLUTION: 50 MM REMARK 280 CACODYLATE PH 6.0, 20 MM NACL, 1 MM CDCL2, 32% MPD. CRYO: REMARK 280 PARATONE-N, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 2 2 21 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,-Y,Z+1/2 REMARK 290 3555 -X,Y,-Z+1/2 REMARK 290 4555 X,-Y,-Z REMARK 290 5555 X+1/2,Y+1/2,Z REMARK 290 6555 -X+1/2,-Y+1/2,Z+1/2 REMARK 290 7555 -X+1/2,Y+1/2,-Z+1/2 REMARK 290 8555 X+1/2,-Y+1/2,-Z REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 67.96300 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 67.96300 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 5 1.000000 0.000000 0.000000 103.74950 REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 103.22600 REMARK 290 SMTRY3 5 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 6 -1.000000 0.000000 0.000000 103.74950 REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 103.22600 REMARK 290 SMTRY3 6 0.000000 0.000000 1.000000 67.96300 REMARK 290 SMTRY1 7 -1.000000 0.000000 0.000000 103.74950 REMARK 290 SMTRY2 7 0.000000 1.000000 0.000000 103.22600 REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 67.96300 REMARK 290 SMTRY1 8 1.000000 0.000000 0.000000 103.74950 REMARK 290 SMTRY2 8 0.000000 -1.000000 0.000000 103.22600 REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1, 2 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TRIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TRIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 7730 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 38220 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -142.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: L, H, M REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 350 REMARK 350 BIOMOLECULE: 2 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TRIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TRIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 7740 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 38220 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -143.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: B, A, C REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 375 REMARK 375 SPECIAL POSITION REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL REMARK 375 POSITIONS. REMARK 375 REMARK 375 ATOM RES CSSEQI REMARK 375 MG MG C 126 LIES ON A SPECIAL POSITION. REMARK 375 MG MG M 126 LIES ON A SPECIAL POSITION. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT REMARK 500 REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE REMARK 500 O2 C M 5 N2 G M 120 1.52 REMARK 500 O2 C C 5 N2 G C 120 1.73 REMARK 500 O TYR L 187 NH2 ARG L 212 1.77 REMARK 500 O TYR B 187 NH2 ARG B 212 1.77 REMARK 500 N3 C M 5 N1 G M 120 1.93 REMARK 500 O HIS B 190 NH2 ARG B 212 1.98 REMARK 500 O2' G M 44 OP1 G M 45 1.98 REMARK 500 O HIS L 190 NH2 ARG L 212 1.99 REMARK 500 N3 C C 5 N1 G C 120 2.02 REMARK 500 O2' G M 18 O2' A M 22 2.03 REMARK 500 O2' G C 44 OP1 G C 45 2.03 REMARK 500 O2' G C 18 O2' A C 22 2.08 REMARK 500 OE2 GLU H 9 N GLY H 118 2.11 REMARK 500 O2' G C 69 OP2 C C 70 2.11 REMARK 500 O2' G M 69 OP2 C M 70 2.12 REMARK 500 OE2 GLU A 9 N GLY A 118 2.13 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS REMARK 500 REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC REMARK 500 SYMMETRY ARE IN CLOSE CONTACT. AN ATOM LOCATED WITHIN 0.15 REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375 REMARK 500 INSTEAD OF REMARK 500. ATOMS WITH NON-BLANK ALTERNATE REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS. REMARK 500 REMARK 500 DISTANCE CUTOFF: REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI SSYMOP DISTANCE REMARK 500 N7 A C 21 CD CD L 214 4555 2.16 REMARK 500 N7 A M 21 CD CD B 214 3554 2.17 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION REMARK 500 U C 20 O5' U C 20 C5' -0.055 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 A M 3 C3' - C2' - C1' ANGL. DEV. = -4.3 DEGREES REMARK 500 A M 4 OP1 - P - OP2 ANGL. DEV. = 18.6 DEGREES REMARK 500 A M 4 O5' - P - OP1 ANGL. DEV. = -9.9 DEGREES REMARK 500 A M 4 O5' - P - OP2 ANGL. DEV. = -10.8 DEGREES REMARK 500 A M 4 O3' - P - O5' ANGL. DEV. = 19.9 DEGREES REMARK 500 U M 20 P - O5' - C5' ANGL. DEV. = -11.3 DEGREES REMARK 500 U M 34 OP1 - P - OP2 ANGL. DEV. = -15.5 DEGREES REMARK 500 U M 34 O5' - P - OP1 ANGL. DEV. = 15.7 DEGREES REMARK 500 U M 34 O5' - P - OP2 ANGL. DEV. = -9.8 DEGREES REMARK 500 U M 34 O3' - P - OP2 ANGL. DEV. = 7.3 DEGREES REMARK 500 U M 34 C3' - O3' - P ANGL. DEV. = 8.1 DEGREES REMARK 500 A M 53 C4' - C3' - C2' ANGL. DEV. = -7.0 DEGREES REMARK 500 A M 53 C3' - C2' - C1' ANGL. DEV. = -6.9 DEGREES REMARK 500 A M 61 C3' - O3' - P ANGL. DEV. = 9.3 DEGREES REMARK 500 U M 76 C1' - O4' - C4' ANGL. DEV. = -4.9 DEGREES REMARK 500 A C 4 OP1 - P - OP2 ANGL. DEV. = 17.1 DEGREES REMARK 500 A C 4 O5' - P - OP1 ANGL. DEV. = -11.1 DEGREES REMARK 500 A C 4 O5' - P - OP2 ANGL. DEV. = -8.0 DEGREES REMARK 500 A C 3 C3' - O3' - P ANGL. DEV. = -8.1 DEGREES REMARK 500 A C 4 O3' - P - O5' ANGL. DEV. = 23.1 DEGREES REMARK 500 U C 20 P - O5' - C5' ANGL. DEV. = -12.5 DEGREES REMARK 500 G C 28 C3' - O3' - P ANGL. DEV. = 7.4 DEGREES REMARK 500 U C 34 OP1 - P - OP2 ANGL. DEV. = -14.7 DEGREES REMARK 500 U C 34 O5' - P - OP1 ANGL. DEV. = -12.7 DEGREES REMARK 500 U C 34 O5' - P - OP2 ANGL. DEV. = 14.7 DEGREES REMARK 500 A C 33 C3' - O3' - P ANGL. DEV. = -7.9 DEGREES REMARK 500 U C 34 O3' - P - OP1 ANGL. DEV. = 10.6 DEGREES REMARK 500 U C 34 C3' - O3' - P ANGL. DEV. = 7.5 DEGREES REMARK 500 A C 53 C4' - C3' - C2' ANGL. DEV. = -7.5 DEGREES REMARK 500 A C 53 C3' - C2' - C1' ANGL. DEV. = -6.8 DEGREES REMARK 500 A C 61 C3' - O3' - P ANGL. DEV. = 9.3 DEGREES REMARK 500 U C 76 C1' - O4' - C4' ANGL. DEV. = -4.8 DEGREES REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 LEU L 12 128.24 -171.51 REMARK 500 SER L 31 -115.88 49.79 REMARK 500 PRO L 41 120.09 -34.38 REMARK 500 ALA L 52 -40.36 85.67 REMARK 500 SER L 53 -5.32 -142.77 REMARK 500 ALA L 85 -174.99 179.04 REMARK 500 ASN L 139 75.88 49.00 REMARK 500 PRO L 142 -165.08 -76.38 REMARK 500 SER L 169 -9.52 -57.26 REMARK 500 LYS L 170 -65.82 -95.21 REMARK 500 TYR H 57 -58.87 67.01 REMARK 500 GLU H 92 -33.89 -38.11 REMARK 500 SER H 108 32.10 -148.99 REMARK 500 VAL H 123 74.76 -106.19 REMARK 500 ASP H 156 74.24 51.91 REMARK 500 PHE H 158 135.35 -179.21 REMARK 500 SER H 168 -11.79 65.45 REMARK 500 SER H 189 146.21 -170.32 REMARK 500 HIS H 212 89.66 -150.31 REMARK 500 PRO H 214 -25.13 -39.46 REMARK 500 ASN H 216 26.10 42.56 REMARK 500 LEU B 12 128.20 -172.90 REMARK 500 SER B 31 -115.01 49.52 REMARK 500 PRO B 41 120.11 -36.14 REMARK 500 ALA B 52 -39.24 86.11 REMARK 500 SER B 53 -6.21 -143.73 REMARK 500 ALA B 85 -173.29 -179.76 REMARK 500 ASN B 139 76.07 49.89 REMARK 500 PRO B 142 -165.20 -75.61 REMARK 500 SER B 169 -8.86 -57.05 REMARK 500 LYS B 170 -65.42 -95.99 REMARK 500 TYR A 57 -56.26 69.13 REMARK 500 GLU A 92 -32.83 -39.25 REMARK 500 SER A 108 32.78 -149.97 REMARK 500 VAL A 123 73.66 -106.64 REMARK 500 ASP A 156 74.49 52.03 REMARK 500 PHE A 158 136.19 -179.53 REMARK 500 SER A 168 -11.77 65.88 REMARK 500 PRO A 214 -25.35 -38.99 REMARK 500 ASN A 216 25.94 44.01 REMARK 500 REMARK 500 REMARK: NULL REMARK 525 REMARK 525 SOLVENT REMARK 525 REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER; REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE REMARK 525 NUMBER; I=INSERTION CODE): REMARK 525 REMARK 525 M RES CSSEQI REMARK 525 HOH C 144 DISTANCE = 5.21 ANGSTROMS REMARK 525 HOH C 152 DISTANCE = 5.12 ANGSTROMS REMARK 525 HOH C 156 DISTANCE = 5.03 ANGSTROMS REMARK 525 HOH C 172 DISTANCE = 5.23 ANGSTROMS REMARK 525 HOH M 144 DISTANCE = 5.19 ANGSTROMS REMARK 525 HOH M 152 DISTANCE = 5.16 ANGSTROMS REMARK 525 HOH M 156 DISTANCE = 5.04 ANGSTROMS REMARK 525 HOH M 171 DISTANCE = 5.22 ANGSTROMS REMARK 620 REMARK 620 METAL COORDINATION REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 MG C 127 MG REMARK 620 N RES CSSEQI ATOM REMARK 620 1 A C 32 OP2 REMARK 620 2 A C 31 OP2 110.6 REMARK 620 N 1 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 MG M 127 MG REMARK 620 N RES CSSEQI ATOM REMARK 620 1 A M 32 OP2 REMARK 620 2 A M 31 OP2 113.4 REMARK 620 N 1 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 MG C 123 MG REMARK 620 N RES CSSEQI ATOM REMARK 620 1 HOH C 147 O REMARK 620 2 HOH C 145 O 90.8 REMARK 620 3 HOH C 149 O 88.8 90.1 REMARK 620 4 HOH C 146 O 179.6 89.5 91.0 REMARK 620 5 HOH C 144 O 89.3 179.4 90.5 90.4 REMARK 620 6 HOH C 148 O 91.1 88.6 178.7 89.1 90.7 REMARK 620 N 1 2 3 4 5 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 MG M 123 MG REMARK 620 N RES CSSEQI ATOM REMARK 620 1 HOH M 147 O REMARK 620 2 HOH M 149 O 89.0 REMARK 620 3 HOH M 145 O 91.0 90.6 REMARK 620 4 HOH M 144 O 89.2 90.3 179.1 REMARK 620 5 HOH M 146 O 179.0 90.2 89.6 90.2 REMARK 620 6 HOH M 148 O 91.0 178.9 88.3 90.8 89.8 REMARK 620 N 1 2 3 4 5 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 MG M 126 MG REMARK 620 N RES CSSEQI ATOM REMARK 620 1 HOH M 162 O REMARK 620 2 HOH M 164 O 91.5 REMARK 620 3 HOH M 163 O 91.6 119.2 REMARK 620 4 HOH H 228 O 91.4 120.5 120.1 REMARK 620 5 HOH H 227 O 178.7 89.6 87.4 88.6 REMARK 620 N 1 2 3 4 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 MG C 126 MG REMARK 620 N RES CSSEQI ATOM REMARK 620 1 HOH C 163 O REMARK 620 2 HOH C 165 O 91.8 REMARK 620 3 HOH A 227 O 91.9 120.4 REMARK 620 4 HOH C 164 O 91.2 119.1 120.2 REMARK 620 5 HOH C 162 O 179.4 88.4 87.5 89.2 REMARK 620 N 1 2 3 4 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 MG M 128 MG REMARK 620 N RES CSSEQI ATOM REMARK 620 1 HOH M 167 O REMARK 620 2 HOH M 169 O 118.2 REMARK 620 3 HOH M 168 O 122.1 119.8 REMARK 620 4 HOH M 166 O 90.5 89.4 89.7 REMARK 620 5 HOH M 165 O 89.5 92.0 89.0 178.4 REMARK 620 N 1 2 3 4 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 MG C 122 MG REMARK 620 N RES CSSEQI ATOM REMARK 620 1 HOH C 138 O REMARK 620 2 HOH C 140 O 90.0 REMARK 620 3 HOH C 143 O 89.3 90.1 REMARK 620 4 HOH C 141 O 90.0 179.8 89.6 REMARK 620 5 HOH C 142 O 89.6 90.2 178.9 90.0 REMARK 620 6 HOH C 139 O 179.1 89.3 91.2 90.7 89.8 REMARK 620 N 1 2 3 4 5 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 MG M 122 MG REMARK 620 N RES CSSEQI ATOM REMARK 620 1 HOH M 140 O REMARK 620 2 HOH M 138 O 89.5 REMARK 620 3 HOH M 141 O 179.6 90.6 REMARK 620 4 HOH M 142 O 90.9 89.9 89.5 REMARK 620 5 HOH M 143 O 90.0 89.3 89.6 178.8 REMARK 620 6 HOH M 139 O 89.3 178.7 90.6 89.6 91.2 REMARK 620 N 1 2 3 4 5 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 MG M 129 MG REMARK 620 N RES CSSEQI ATOM REMARK 620 1 HOH M 175 O REMARK 620 2 HOH M 173 O 89.9 REMARK 620 3 HOH M 171 O 90.1 89.7 REMARK 620 4 HOH M 170 O 89.3 90.0 179.3 REMARK 620 5 HOH M 172 O 89.5 179.3 90.5 89.7 REMARK 620 6 HOH M 174 O 179.9 90.0 89.8 90.8 90.7 REMARK 620 N 1 2 3 4 5 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 MG C 128 MG REMARK 620 N RES CSSEQI ATOM REMARK 620 1 HOH C 168 O REMARK 620 2 HOH C 167 O 89.7 REMARK 620 3 HOH C 169 O 121.9 89.7 REMARK 620 4 HOH C 166 O 90.1 178.6 89.2 REMARK 620 5 HOH C 170 O 118.4 89.1 119.7 92.2 REMARK 620 N 1 2 3 4 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 MG C 124 MG REMARK 620 N RES CSSEQI ATOM REMARK 620 1 HOH C 150 O REMARK 620 2 HOH C 152 O 89.6 REMARK 620 3 HOH C 154 O 90.4 90.4 REMARK 620 4 HOH C 155 O 90.0 89.3 179.5 REMARK 620 5 HOH C 153 O 89.2 178.7 90.2 90.1 REMARK 620 6 HOH C 151 O 179.6 90.6 89.9 89.7 90.6 REMARK 620 N 1 2 3 4 5 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 MG C 132 MG REMARK 620 N RES CSSEQI ATOM REMARK 620 1 HOH C 180 O REMARK 620 2 HOH C 181 O 91.3 REMARK 620 3 HOH C 178 O 90.1 92.2 REMARK 620 4 HOH C 182 O 88.3 179.6 87.7 REMARK 620 5 HOH C 179 O 179.4 88.8 90.4 91.6 REMARK 620 6 HOH C 177 O 89.6 88.9 178.9 91.2 89.8 REMARK 620 N 1 2 3 4 5 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 MG C 134 MG REMARK 620 N RES CSSEQI ATOM REMARK 620 1 HOH C 185 O REMARK 620 2 HOH C 184 O 89.9 REMARK 620 3 HOH C 183 O 90.3 179.5 REMARK 620 4 HOH C 188 O 90.3 91.5 89.0 REMARK 620 5 HOH C 187 O 89.1 88.1 91.5 179.2 REMARK 620 6 HOH C 186 O 179.6 90.5 89.3 89.9 90.8 REMARK 620 N 1 2 3 4 5 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 MG C 129 MG REMARK 620 N RES CSSEQI ATOM REMARK 620 1 HOH C 176 O REMARK 620 2 HOH C 174 O 90.3 REMARK 620 3 HOH C 171 O 89.7 89.8 REMARK 620 4 HOH C 173 O 89.3 179.3 89.6 REMARK 620 5 HOH C 172 O 90.0 90.3 179.7 90.3 REMARK 620 6 HOH C 175 O 179.6 89.9 90.8 90.6 89.5 REMARK 620 N 1 2 3 4 5 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 MG M 124 MG REMARK 620 N RES CSSEQI ATOM REMARK 620 1 HOH M 150 O REMARK 620 2 HOH M 155 O 89.8 REMARK 620 3 HOH M 151 O 179.5 89.9 REMARK 620 4 HOH M 152 O 89.8 89.2 90.6 REMARK 620 5 HOH M 154 O 90.5 179.6 89.8 90.5 REMARK 620 6 HOH M 153 O 89.8 90.4 89.9 179.4 89.9 REMARK 620 N 1 2 3 4 5 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 MG M 134 MG REMARK 620 N RES CSSEQI ATOM REMARK 620 1 HOH M 184 O REMARK 620 2 HOH M 183 O 89.4 REMARK 620 3 HOH M 182 O 90.6 179.3 REMARK 620 4 HOH M 186 O 89.1 88.1 91.2 REMARK 620 5 HOH M 185 O 179.7 90.9 89.1 90.9 REMARK 620 6 HOH M 187 O 90.5 91.3 89.4 179.3 89.5 REMARK 620 N 1 2 3 4 5 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 MG C 125 MG REMARK 620 N RES CSSEQI ATOM REMARK 620 1 HOH C 157 O REMARK 620 2 HOH C 158 O 91.7 REMARK 620 3 HOH C 160 O 90.3 88.9 REMARK 620 4 HOH C 161 O 89.1 90.2 178.9 REMARK 620 5 HOH C 156 O 179.0 89.3 89.8 90.8 REMARK 620 6 HOH C 159 O 88.1 179.5 90.7 90.3 90.9 REMARK 620 N 1 2 3 4 5 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 MG M 125 MG REMARK 620 N RES CSSEQI ATOM REMARK 620 1 HOH M 157 O REMARK 620 2 HOH M 158 O 91.3 REMARK 620 3 HOH M 161 O 88.8 90.6 REMARK 620 4 HOH M 160 O 90.9 88.5 179.0 REMARK 620 5 HOH M 156 O 179.3 89.4 91.1 89.2 REMARK 620 6 HOH M 159 O 88.4 179.4 89.9 91.0 90.8 REMARK 620 N 1 2 3 4 5 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 MG M 132 MG REMARK 620 N RES CSSEQI ATOM REMARK 620 1 HOH M 179 O REMARK 620 2 HOH M 181 O 88.7 REMARK 620 3 HOH M 178 O 179.5 91.2 REMARK 620 4 HOH M 180 O 90.8 179.4 89.3 REMARK 620 5 HOH M 177 O 90.7 87.6 89.8 92.0 REMARK 620 6 HOH M 176 O 89.3 91.1 90.3 89.3 178.7 REMARK 620 N 1 2 3 4 5 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 CD L 214 CD REMARK 620 N RES CSSEQI ATOM REMARK 620 1 ASP L 2 OD2 REMARK 620 2 ASP H 65 OD1 87.7 REMARK 620 3 ASP H 65 OD2 104.0 54.9 REMARK 620 N 1 2 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 CD B 214 CD REMARK 620 N RES CSSEQI ATOM REMARK 620 1 ASP B 2 OD2 REMARK 620 2 ASP A 65 OD1 85.6 REMARK 620 3 ASP A 65 OD2 99.4 53.9 REMARK 620 N 1 2 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 MG C 130 MG REMARK 620 N RES CSSEQI ATOM REMARK 620 1 U C 106 O5' REMARK 620 2 U C 106 OP1 54.0 REMARK 620 N 1 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 MG L 215 MG REMARK 620 N RES CSSEQI ATOM REMARK 620 1 ASP B 186 OD1 REMARK 620 2 ASP L 186 OD2 106.4 REMARK 620 3 ASP L 186 OD1 110.1 47.9 REMARK 620 4 ASP B 186 OD2 48.4 133.4 98.7 REMARK 620 N 1 2 3 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 MG M 130 MG REMARK 620 N RES CSSEQI ATOM REMARK 620 1 U M 106 O5' REMARK 620 2 U M 106 OP1 53.6 REMARK 620 N 1 REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CD B 214 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CD L 214 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG L 215 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL B 215 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL L 216 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG M 122 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG M 123 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG M 124 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG M 125 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG M 126 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG M 127 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG M 128 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG M 129 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG M 130 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG M 131 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG M 132 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG M 133 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG M 134 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG M 135 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG M 136 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG M 137 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG C 122 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG C 123 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG C 124 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG C 125 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG C 126 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG C 127 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG C 128 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG C 129 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG C 130 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG C 131 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG C 132 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG C 133 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG C 134 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG C 135 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG C 136 REMARK 800 REMARK 800 SITE_IDENTIFIER: EC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG C 137