REMARK 2 REMARK 2 RESOLUTION. 2.20 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : REFMAC 5.5.0102 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) : 2.20 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 40.80 REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL REMARK 3 COMPLETENESS FOR RANGE (%) : 99.6 REMARK 3 NUMBER OF REFLECTIONS : 30814 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) : 0.194 REMARK 3 R VALUE (WORKING SET) : 0.193 REMARK 3 FREE R VALUE : 0.219 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.100 REMARK 3 FREE R VALUE TEST SET COUNT : 1648 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) : 2.20 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.26 REMARK 3 REFLECTION IN BIN (WORKING SET) : 2126 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 95.35 REMARK 3 BIN R VALUE (WORKING SET) : 0.3300 REMARK 3 BIN FREE R VALUE SET COUNT : 111 REMARK 3 BIN FREE R VALUE : 0.3480 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 3262 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 16 REMARK 3 SOLVENT ATOMS : 181 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) : 16.92 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : -0.87000 REMARK 3 B22 (A**2) : -0.87000 REMARK 3 B33 (A**2) : 1.30000 REMARK 3 B12 (A**2) : -0.43000 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): 0.195 REMARK 3 ESU BASED ON FREE R VALUE (A): 0.164 REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.112 REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 9.691 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.956 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.946 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT REMARK 3 BOND LENGTHS REFINED ATOMS (A): 3359 ; 0.017 ; 0.022 REMARK 3 BOND LENGTHS OTHERS (A): 2196 ; 0.001 ; 0.020 REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 4586 ; 1.557 ; 1.961 REMARK 3 BOND ANGLES OTHERS (DEGREES): 5414 ; 0.916 ; 3.000 REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 438 ; 8.936 ; 5.000 REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 116 ;37.074 ;24.914 REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 514 ;15.700 ;15.000 REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 7 ;17.064 ;15.000 REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 522 ; 0.122 ; 0.200 REMARK 3 GENERAL PLANES REFINED ATOMS (A): 3738 ; 0.011 ; 0.021 REMARK 3 GENERAL PLANES OTHERS (A): 625 ; 0.001 ; 0.020 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): 2185 ; 1.226 ; 1.500 REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): 891 ; 0.345 ; 1.500 REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 3529 ; 2.207 ; 2.000 REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 1174 ; 3.412 ; 3.000 REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 1057 ; 5.112 ; 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 : NULL REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 12 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 : H 1 H 30 REMARK 3 ORIGIN FOR THE GROUP (A): 3.1566 -30.6065 -6.9597 REMARK 3 T TENSOR REMARK 3 T11: 0.2238 T22: 0.9413 REMARK 3 T33: 0.3776 T12: 0.3844 REMARK 3 T13: 0.2795 T23: 0.4333 REMARK 3 L TENSOR REMARK 3 L11: 3.5749 L22: 5.5208 REMARK 3 L33: 7.6248 L12: 2.2072 REMARK 3 L13: -1.8210 L23: -3.0305 REMARK 3 S TENSOR REMARK 3 S11: 0.5924 S12: 0.5663 S13: 0.9048 REMARK 3 S21: 0.5880 S22: 0.6126 S23: 0.8018 REMARK 3 S31: -1.1299 S32: -2.4763 S33: -1.2049 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 : H 31 H 86 REMARK 3 ORIGIN FOR THE GROUP (A): 6.9908 -32.2482 -17.4503 REMARK 3 T TENSOR REMARK 3 T11: 0.1824 T22: 0.7838 REMARK 3 T33: 0.2427 T12: 0.0625 REMARK 3 T13: 0.0310 T23: 0.3359 REMARK 3 L TENSOR REMARK 3 L11: 5.1320 L22: 4.5265 REMARK 3 L33: 6.3393 L12: 2.9421 REMARK 3 L13: -3.5771 L23: -2.2732 REMARK 3 S TENSOR REMARK 3 S11: 0.0762 S12: 1.2943 S13: 0.8487 REMARK 3 S21: -0.4401 S22: 0.9061 S23: 0.6870 REMARK 3 S31: -0.2819 S32: -1.8066 S33: -0.9823 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 : H 87 H 104 REMARK 3 ORIGIN FOR THE GROUP (A): 11.6062 -30.8825 -12.1729 REMARK 3 T TENSOR REMARK 3 T11: 0.1756 T22: 0.4186 REMARK 3 T33: 0.2102 T12: 0.1025 REMARK 3 T13: 0.1049 T23: 0.1687 REMARK 3 L TENSOR REMARK 3 L11: 4.8548 L22: 9.2577 REMARK 3 L33: 5.5326 L12: 4.7866 REMARK 3 L13: -3.3172 L23: -3.4553 REMARK 3 S TENSOR REMARK 3 S11: 0.1827 S12: 0.7007 S13: 0.7398 REMARK 3 S21: -0.2497 S22: 0.6197 S23: 0.5080 REMARK 3 S31: -0.4829 S32: -1.0010 S33: -0.8024 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 : H 105 H 147 REMARK 3 ORIGIN FOR THE GROUP (A): 13.4323 -36.1450 3.9473 REMARK 3 T TENSOR REMARK 3 T11: 0.1572 T22: 0.2124 REMARK 3 T33: 0.1464 T12: 0.0504 REMARK 3 T13: 0.0631 T23: 0.0248 REMARK 3 L TENSOR REMARK 3 L11: 2.0155 L22: 0.8218 REMARK 3 L33: 2.3822 L12: 0.5880 REMARK 3 L13: -1.4004 L23: 0.0135 REMARK 3 S TENSOR REMARK 3 S11: 0.1999 S12: 0.1469 S13: 0.1808 REMARK 3 S21: 0.0180 S22: 0.0751 S23: -0.0390 REMARK 3 S31: -0.1599 S32: -0.2762 S33: -0.2750 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 148 H 225 REMARK 3 ORIGIN FOR THE GROUP (A): 12.3371 -39.7491 16.3351 REMARK 3 T TENSOR REMARK 3 T11: 0.1730 T22: 0.2414 REMARK 3 T33: 0.1075 T12: -0.0383 REMARK 3 T13: 0.0166 T23: 0.0220 REMARK 3 L TENSOR REMARK 3 L11: 2.5425 L22: 0.8352 REMARK 3 L33: 3.8083 L12: 0.8191 REMARK 3 L13: 0.9118 L23: 0.6196 REMARK 3 S TENSOR REMARK 3 S11: 0.0066 S12: -0.1655 S13: 0.1429 REMARK 3 S21: 0.0668 S22: -0.1418 S23: -0.0692 REMARK 3 S31: -0.1906 S32: 0.0329 S33: 0.1352 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 : L 1 L 22 REMARK 3 ORIGIN FOR THE GROUP (A): 33.9708 -32.6549 -12.0512 REMARK 3 T TENSOR REMARK 3 T11: 0.2462 T22: 0.3212 REMARK 3 T33: 0.1628 T12: -0.0556 REMARK 3 T13: -0.0206 T23: 0.0152 REMARK 3 L TENSOR REMARK 3 L11: 0.4050 L22: 2.9958 REMARK 3 L33: 3.9644 L12: 0.8543 REMARK 3 L13: -0.4805 L23: 0.2219 REMARK 3 S TENSOR REMARK 3 S11: 0.1938 S12: -0.1451 S13: -0.1076 REMARK 3 S21: 0.2252 S22: -0.1354 S23: -0.2424 REMARK 3 S31: -0.0023 S32: 0.3227 S33: -0.0584 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 : L 23 L 44 REMARK 3 ORIGIN FOR THE GROUP (A): 23.9643 -27.8984 -15.4580 REMARK 3 T TENSOR REMARK 3 T11: 0.1769 T22: 0.1800 REMARK 3 T33: 0.1315 T12: -0.0066 REMARK 3 T13: 0.0410 T23: 0.0189 REMARK 3 L TENSOR REMARK 3 L11: 3.1797 L22: 3.1395 REMARK 3 L33: 6.2098 L12: 0.8291 REMARK 3 L13: -1.4041 L23: -1.4887 REMARK 3 S TENSOR REMARK 3 S11: 0.1006 S12: 0.1074 S13: 0.1709 REMARK 3 S21: 0.1178 S22: 0.0987 S23: 0.3766 REMARK 3 S31: -0.3692 S32: -0.2174 S33: -0.1993 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 : L 45 L 93 REMARK 3 ORIGIN FOR THE GROUP (A): 28.5596 -23.9897 -11.5619 REMARK 3 T TENSOR REMARK 3 T11: 0.3000 T22: 0.1754 REMARK 3 T33: 0.0979 T12: -0.0361 REMARK 3 T13: 0.0586 T23: -0.0089 REMARK 3 L TENSOR REMARK 3 L11: 2.1125 L22: 2.7559 REMARK 3 L33: 4.0185 L12: 0.8945 REMARK 3 L13: -0.3360 L23: -1.6813 REMARK 3 S TENSOR REMARK 3 S11: 0.1439 S12: -0.1022 S13: 0.2302 REMARK 3 S21: 0.3796 S22: -0.0319 S23: 0.1499 REMARK 3 S31: -0.6625 S32: 0.0075 S33: -0.1119 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 : L 94 L 111 REMARK 3 ORIGIN FOR THE GROUP (A): 26.6582 -34.0517 -11.5742 REMARK 3 T TENSOR REMARK 3 T11: 0.1572 T22: 0.1681 REMARK 3 T33: 0.1034 T12: -0.0155 REMARK 3 T13: 0.0374 T23: 0.0068 REMARK 3 L TENSOR REMARK 3 L11: 3.5378 L22: 3.4660 REMARK 3 L33: 4.1995 L12: 1.5446 REMARK 3 L13: 0.2067 L23: -1.2685 REMARK 3 S TENSOR REMARK 3 S11: 0.2588 S12: -0.0273 S13: -0.1032 REMARK 3 S21: 0.0658 S22: -0.0275 S23: 0.1021 REMARK 3 S31: 0.1611 S32: -0.0418 S33: -0.2313 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 : L 112 L 144 REMARK 3 ORIGIN FOR THE GROUP (A): 22.1788 -48.4929 19.2670 REMARK 3 T TENSOR REMARK 3 T11: 0.1560 T22: 0.2689 REMARK 3 T33: 0.1147 T12: -0.0371 REMARK 3 T13: -0.0007 T23: 0.1020 REMARK 3 L TENSOR REMARK 3 L11: 7.6056 L22: 4.0325 REMARK 3 L33: 4.8441 L12: 3.6334 REMARK 3 L13: -3.5054 L23: -3.1289 REMARK 3 S TENSOR REMARK 3 S11: 0.2264 S12: -0.5092 S13: -0.2659 REMARK 3 S21: 0.4331 S22: -0.3717 S23: -0.0738 REMARK 3 S31: -0.3598 S32: 0.5341 S33: 0.1453 REMARK 3 REMARK 3 TLS GROUP : 11 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : L 145 L 188 REMARK 3 ORIGIN FOR THE GROUP (A): 23.7872 -52.9398 14.6507 REMARK 3 T TENSOR REMARK 3 T11: 0.1129 T22: 0.2526 REMARK 3 T33: 0.1814 T12: 0.0120 REMARK 3 T13: 0.0210 T23: 0.0876 REMARK 3 L TENSOR REMARK 3 L11: 4.0555 L22: 5.0879 REMARK 3 L33: 5.0115 L12: 3.0103 REMARK 3 L13: -1.9805 L23: -3.6061 REMARK 3 S TENSOR REMARK 3 S11: -0.0683 S12: -0.0991 S13: -0.5705 REMARK 3 S21: 0.0264 S22: -0.2442 S23: -0.3747 REMARK 3 S31: 0.1611 S32: 0.4786 S33: 0.3124 REMARK 3 REMARK 3 TLS GROUP : 12 REMARK 3 NUMBER OF COMPONENTS GROUP : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : L 189 L 213 REMARK 3 ORIGIN FOR THE GROUP (A): 27.4607 -56.7207 22.8673 REMARK 3 T TENSOR REMARK 3 T11: 0.0865 T22: 0.4961 REMARK 3 T33: 0.3771 T12: -0.0208 REMARK 3 T13: -0.0625 T23: 0.3754 REMARK 3 L TENSOR REMARK 3 L11: 16.9206 L22: 8.7258 REMARK 3 L33: 14.5149 L12: 8.9612 REMARK 3 L13: -11.6114 L23: -8.3568 REMARK 3 S TENSOR REMARK 3 S11: 0.3914 S12: -1.7302 S13: -1.1407 REMARK 3 S21: 0.5237 S22: -1.1790 S23: -1.0484 REMARK 3 S31: -0.0213 S32: 1.4523 S33: 0.7875 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : MASK REMARK 3 PARAMETERS FOR MASK CALCULATION REMARK 3 VDW PROBE RADIUS : 1.40 REMARK 3 ION PROBE RADIUS : 0.80 REMARK 3 SHRINKAGE RADIUS : 0.80 REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING REMARK 3 POSITIONS REMARK 4 REMARK 4 3LMJ COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 24-FEB-10. REMARK 100 THE RCSB ID CODE IS RCSB057461. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 10-JUN-08 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 7.5 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : SSRL REMARK 200 BEAMLINE : BL12-2 REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.9762 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : MARMOSAIC 325 MM CCD REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000 REMARK 200 DATA SCALING SOFTWARE : HKL-2000 REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 32467 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.200 REMARK 200 RESOLUTION RANGE LOW (A) : 40.800 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 2.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 99.7 REMARK 200 DATA REDUNDANCY : NULL REMARK 200 R MERGE (I) : NULL REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : NULL REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL REMARK 200 COMPLETENESS FOR SHELL (%) : NULL REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : NULL 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 (%): 61.87 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.23 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 70% 2-METHYL-2,4-PENTANEDIOL, 0.1 M REMARK 280 HEPES PH 7.5, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 289K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 65 2 2 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -Y,X-Y,Z+2/3 REMARK 290 3555 -X+Y,-X,Z+1/3 REMARK 290 4555 -X,-Y,Z+1/2 REMARK 290 5555 Y,-X+Y,Z+1/6 REMARK 290 6555 X-Y,X,Z+5/6 REMARK 290 7555 Y,X,-Z+2/3 REMARK 290 8555 X-Y,-Y,-Z REMARK 290 9555 -X,-X+Y,-Z+1/3 REMARK 290 10555 -Y,-X,-Z+1/6 REMARK 290 11555 -X+Y,Y,-Z+1/2 REMARK 290 12555 X,X-Y,-Z+5/6 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 -0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 2 0.866025 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 146.88267 REMARK 290 SMTRY1 3 -0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 3 -0.866025 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 73.44133 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 110.16200 REMARK 290 SMTRY1 5 0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 5 -0.866025 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 5 0.000000 0.000000 1.000000 36.72067 REMARK 290 SMTRY1 6 0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 6 0.866025 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 6 0.000000 0.000000 1.000000 183.60333 REMARK 290 SMTRY1 7 -0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 7 0.866025 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 146.88267 REMARK 290 SMTRY1 8 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 8 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 9 -0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 9 -0.866025 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 9 0.000000 0.000000 -1.000000 73.44133 REMARK 290 SMTRY1 10 0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 10 -0.866025 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 10 0.000000 0.000000 -1.000000 36.72067 REMARK 290 SMTRY1 11 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 11 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 11 0.000000 0.000000 -1.000000 110.16200 REMARK 290 SMTRY1 12 0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 12 0.866025 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 12 0.000000 0.000000 -1.000000 183.60333 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1 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: DIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 4280 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 19690 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -45.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: H, L 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 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 REMARK 465 M RES C SSSEQI REMARK 465 LYS H 226 REMARK 465 SER H 227 REMARK 465 CYS H 228 REMARK 465 ASP H 229 REMARK 465 LYS H 230 REMARK 465 THR H 231 REMARK 465 CYS L 216 REMARK 465 SER L 217 REMARK 470 REMARK 470 MISSING ATOM REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER; REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 470 I=INSERTION CODE): REMARK 470 M RES CSSEQI ATOMS REMARK 470 GLN H 1 CG CD OE1 NE2 REMARK 470 TRP H 106 CG CD1 CD2 NE1 CE2 CE3 CZ2 REMARK 470 TRP H 106 CZ3 CH2 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 O HOH L 288 O HOH L 288 10445 1.38 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 PHE H 27 136.76 -176.62 REMARK 500 PRO H 53 -72.74 -43.02 REMARK 500 ARG H 67 27.25 -152.36 REMARK 500 TYR H 102 31.13 -95.31 REMARK 500 ASP H 156 61.22 67.17 REMARK 500 THR H 172 -32.50 -130.62 REMARK 500 SER L 2 56.42 -92.57 REMARK 500 ASN L 28 -87.06 -117.38 REMARK 500 ASP L 52 -50.85 75.89 REMARK 500 LEU L 96 -138.59 58.92 REMARK 500 SER L 157 -5.38 83.88 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS REMARK 500 REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH REMARK 500 CIS AND TRANS CONFORMATION. CIS BONDS, IF ANY, ARE LISTED REMARK 500 ON CISPEP RECORDS. TRANS IS DEFINED AS 180 +/- 30 AND REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES. REMARK 500 MODEL OMEGA REMARK 500 GLU H 54 GLU H 55 -148.85 REMARK 500 SER L 97 THR L 98 -110.88 REMARK 500 GLY L 112 GLN L 113 -141.84 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CHIRAL CENTERS REMARK 500 REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE REMARK 500 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,A1,6X,F5.1,6X,A1,10X,A1,3X,A16) REMARK 500 REMARK 500 M RES CSSEQI IMPROPER EXPECTED FOUND DETAILS REMARK 500 GLN L 1 23.0 L L OUTSIDE RANGE REMARK 500 VAL L 110 22.3 L L OUTSIDE RANGE REMARK 500 REMARK 500 REMARK: NULL REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MPD H 232 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MPD L 218 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 3LQA RELATED DB: PDB