REMARK 2 REMARK 2 RESOLUTION. 2.30 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : REFMAC 5.2.0003 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) : 2.30 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 20.00 REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL REMARK 3 COMPLETENESS FOR RANGE (%) : 99.0 REMARK 3 NUMBER OF REFLECTIONS : 37397 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) : 0.228 REMARK 3 R VALUE (WORKING SET) : 0.225 REMARK 3 FREE R VALUE : 0.289 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.100 REMARK 3 FREE R VALUE TEST SET COUNT : 2011 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) : 2.30 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.36 REMARK 3 REFLECTION IN BIN (WORKING SET) : 2661 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 98.36 REMARK 3 BIN R VALUE (WORKING SET) : 0.2840 REMARK 3 BIN FREE R VALUE SET COUNT : 155 REMARK 3 BIN FREE R VALUE : 0.3410 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 6580 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 0 REMARK 3 SOLVENT ATOMS : 208 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) : 40.27 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : -1.52000 REMARK 3 B22 (A**2) : 2.22000 REMARK 3 B33 (A**2) : -0.70000 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): 0.430 REMARK 3 ESU BASED ON FREE R VALUE (A): 0.289 REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.230 REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 9.476 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.946 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.911 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT REMARK 3 BOND LENGTHS REFINED ATOMS (A): 6754 ; 0.022 ; 0.021 REMARK 3 BOND LENGTHS OTHERS (A): NULL ; NULL ; NULL REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 9218 ; 1.702 ; 1.931 REMARK 3 BOND ANGLES OTHERS (DEGREES): NULL ; NULL ; NULL REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 854 ; 8.493 ; 5.000 REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 266 ;36.577 ;24.662 REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 1056 ;19.441 ;15.000 REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 20 ;22.086 ;15.000 REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 1040 ; 0.122 ; 0.200 REMARK 3 GENERAL PLANES REFINED ATOMS (A): 5100 ; 0.006 ; 0.020 REMARK 3 GENERAL PLANES OTHERS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): 2738 ; 0.259 ; 0.300 REMARK 3 NON-BONDED CONTACTS OTHERS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): 4487 ; 0.322 ; 0.500 REMARK 3 NON-BONDED TORSION OTHERS (A): NULL ; NULL ; NULL REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): 508 ; 0.224 ; 0.500 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): 96 ; 0.336 ; 0.300 REMARK 3 SYMMETRY VDW OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): 23 ; 0.211 ; 0.500 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): 4365 ; 1.509 ; 2.500 REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 6976 ; 2.419 ; 3.500 REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 2767 ; 2.113 ; 2.500 REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 2242 ; 3.202 ; 3.500 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 : 6 REMARK 3 REMARK 3 NCS GROUP NUMBER : 1 REMARK 3 CHAIN NAMES : A C REMARK 3 NUMBER OF COMPONENTS NCS GROUP : 1 REMARK 3 COMPONENT C SSSEQI TO C SSSEQI CODE REMARK 3 1 A 1 A 107 1 REMARK 3 1 C 1 C 107 1 REMARK 3 GROUP CHAIN COUNT RMS WEIGHT REMARK 3 TIGHT POSITIONAL 1 A (A): 817 ; 0.14 ; 0.05 REMARK 3 TIGHT THERMAL 1 A (A**2): 817 ; 0.14 ; 0.30 REMARK 3 REMARK 3 NCS GROUP NUMBER : 2 REMARK 3 CHAIN NAMES : A C REMARK 3 NUMBER OF COMPONENTS NCS GROUP : 1 REMARK 3 COMPONENT C SSSEQI TO C SSSEQI CODE REMARK 3 1 A 108 A 214 1 REMARK 3 1 C 108 C 214 1 REMARK 3 GROUP CHAIN COUNT RMS WEIGHT REMARK 3 TIGHT POSITIONAL 2 A (A): 838 ; 0.15 ; 0.05 REMARK 3 TIGHT THERMAL 2 A (A**2): 838 ; 0.13 ; 0.30 REMARK 3 REMARK 3 NCS GROUP NUMBER : 3 REMARK 3 CHAIN NAMES : B D REMARK 3 NUMBER OF COMPONENTS NCS GROUP : 1 REMARK 3 COMPONENT C SSSEQI TO C SSSEQI CODE REMARK 3 1 B 1 B 115 1 REMARK 3 1 D 1 D 115 1 REMARK 3 GROUP CHAIN COUNT RMS WEIGHT REMARK 3 TIGHT POSITIONAL 3 B (A): 908 ; 0.07 ; 0.05 REMARK 3 TIGHT THERMAL 3 B (A**2): 908 ; 0.14 ; 0.30 REMARK 3 REMARK 3 NCS GROUP NUMBER : 4 REMARK 3 CHAIN NAMES : B D REMARK 3 NUMBER OF COMPONENTS NCS GROUP : 1 REMARK 3 COMPONENT C SSSEQI TO C SSSEQI CODE REMARK 3 1 B 116 B 155 1 REMARK 3 1 D 116 D 155 1 REMARK 3 GROUP CHAIN COUNT RMS WEIGHT REMARK 3 TIGHT POSITIONAL 4 B (A): 288 ; 0.15 ; 0.05 REMARK 3 TIGHT THERMAL 4 B (A**2): 288 ; 0.10 ; 0.30 REMARK 3 REMARK 3 NCS GROUP NUMBER : 5 REMARK 3 CHAIN NAMES : B D REMARK 3 NUMBER OF COMPONENTS NCS GROUP : 1 REMARK 3 COMPONENT C SSSEQI TO C SSSEQI CODE REMARK 3 1 B 164 B 214 1 REMARK 3 1 D 164 D 214 1 REMARK 3 GROUP CHAIN COUNT RMS WEIGHT REMARK 3 TIGHT POSITIONAL 5 B (A): 375 ; 0.11 ; 0.05 REMARK 3 TIGHT THERMAL 5 B (A**2): 375 ; 0.09 ; 0.30 REMARK 3 REMARK 3 NCS GROUP NUMBER : 6 REMARK 3 CHAIN NAMES : B D REMARK 3 NUMBER OF COMPONENTS NCS GROUP : 1 REMARK 3 COMPONENT C SSSEQI TO C SSSEQI CODE REMARK 3 1 B 156 B 163 4 REMARK 3 1 D 156 D 163 4 REMARK 3 GROUP CHAIN COUNT RMS WEIGHT REMARK 3 MEDIUM POSITIONAL 6 B (A): 50 ; 1.54 ; 0.50 REMARK 3 MEDIUM THERMAL 6 B (A**2): 50 ; 0.70 ; 2.00 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 8 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 : A 1 A 108 REMARK 3 ORIGIN FOR THE GROUP (A): 24.1980 23.6770 50.1640 REMARK 3 T TENSOR REMARK 3 T11: .0204 T22: -.0439 REMARK 3 T33: -.0510 T12: -.0295 REMARK 3 T13: -.0279 T23: .0216 REMARK 3 L TENSOR REMARK 3 L11: 1.1307 L22: 1.6452 REMARK 3 L33: 2.0529 L12: -1.0182 REMARK 3 L13: -.6335 L23: 1.4682 REMARK 3 S TENSOR REMARK 3 S11: -.0580 S12: .1062 S13: .0203 REMARK 3 S21: -.0012 S22: -.0312 S23: .0727 REMARK 3 S31: -.0915 S32: .0603 S33: .0891 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 : A 109 A 214 REMARK 3 ORIGIN FOR THE GROUP (A): -9.8260 13.4630 45.6070 REMARK 3 T TENSOR REMARK 3 T11: -.0892 T22: .0456 REMARK 3 T33: -.0528 T12: -.0219 REMARK 3 T13: .0464 T23: -.1116 REMARK 3 L TENSOR REMARK 3 L11: 3.1819 L22: 4.0554 REMARK 3 L33: 1.9667 L12: 3.2503 REMARK 3 L13: 1.7969 L23: 1.4155 REMARK 3 S TENSOR REMARK 3 S11: .0397 S12: -.2068 S13: .2122 REMARK 3 S21: .2143 S22: -.1979 S23: .2204 REMARK 3 S31: .1739 S32: -.1547 S33: .1582 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 : B 1 B 117 REMARK 3 ORIGIN FOR THE GROUP (A): 26.3860 17.4540 29.4110 REMARK 3 T TENSOR REMARK 3 T11: -.0251 T22: -.0064 REMARK 3 T33: -.0518 T12: .0072 REMARK 3 T13: .0322 T23: .0386 REMARK 3 L TENSOR REMARK 3 L11: 2.0493 L22: 1.0521 REMARK 3 L33: 2.3720 L12: .2969 REMARK 3 L13: 1.0108 L23: .1676 REMARK 3 S TENSOR REMARK 3 S11: -.0466 S12: .0527 S13: .1082 REMARK 3 S21: -.1164 S22: -.0666 S23: -.0948 REMARK 3 S31: -.1483 S32: .0952 S33: .1133 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 118 B 214 REMARK 3 ORIGIN FOR THE GROUP (A): -10.2200 23.2760 33.3270 REMARK 3 T TENSOR REMARK 3 T11: -.0924 T22: .0224 REMARK 3 T33: .0378 T12: -.0105 REMARK 3 T13: -.0363 T23: -.1567 REMARK 3 L TENSOR REMARK 3 L11: 3.4805 L22: 1.3781 REMARK 3 L33: 3.1138 L12: -.1408 REMARK 3 L13: .1470 L23: 1.3958 REMARK 3 S TENSOR REMARK 3 S11: -.2436 S12: -.2232 S13: .4052 REMARK 3 S21: .0098 S22: -.1428 S23: .1542 REMARK 3 S31: .0260 S32: -.3424 S33: .3864 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 : C 1 C 108 REMARK 3 ORIGIN FOR THE GROUP (A): 21.9470 12.9170 91.9900 REMARK 3 T TENSOR REMARK 3 T11: -.0245 T22: -.0302 REMARK 3 T33: -.0829 T12: -.0191 REMARK 3 T13: -.0041 T23: .0053 REMARK 3 L TENSOR REMARK 3 L11: 1.3880 L22: 2.4792 REMARK 3 L33: 1.6209 L12: -1.0939 REMARK 3 L13: .5277 L23: -.7681 REMARK 3 S TENSOR REMARK 3 S11: -.0617 S12: -.0384 S13: .0237 REMARK 3 S21: .1851 S22: -.0711 S23: -.1058 REMARK 3 S31: -.1663 S32: -.0313 S33: .1329 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 : C 109 C 214 REMARK 3 ORIGIN FOR THE GROUP (A): 55.9390 21.8230 87.6600 REMARK 3 T TENSOR REMARK 3 T11: -.1788 T22: -.0666 REMARK 3 T33: .0564 T12: .0437 REMARK 3 T13: -.0487 T23: .0207 REMARK 3 L TENSOR REMARK 3 L11: 3.2060 L22: 3.4450 REMARK 3 L33: 1.3199 L12: 2.1332 REMARK 3 L13: -.2330 L23: -1.0604 REMARK 3 S TENSOR REMARK 3 S11: .0196 S12: -.2394 S13: .0683 REMARK 3 S21: .1879 S22: -.0696 S23: -.1375 REMARK 3 S31: -.1295 S32: -.0217 S33: .0500 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 : D 1 D 117 REMARK 3 ORIGIN FOR THE GROUP (A): 19.8080 19.3110 71.3880 REMARK 3 T TENSOR REMARK 3 T11: -.0338 T22: -.0132 REMARK 3 T33: -.0829 T12: .0211 REMARK 3 T13: -.0521 T23: -.0177 REMARK 3 L TENSOR REMARK 3 L11: 2.2823 L22: 1.1497 REMARK 3 L33: 2.2560 L12: .3975 REMARK 3 L13: -.9545 L23: -.6103 REMARK 3 S TENSOR REMARK 3 S11: -.0475 S12: .1447 S13: -.0332 REMARK 3 S21: -.0648 S22: .0293 S23: -.0016 REMARK 3 S31: -.0316 S32: -.2427 S33: .0182 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 : D 118 D 214 REMARK 3 ORIGIN FOR THE GROUP (A): 56.5020 13.0710 74.6600 REMARK 3 T TENSOR REMARK 3 T11: -.1416 T22: -.0970 REMARK 3 T33: .0576 T12: .0438 REMARK 3 T13: .0530 T23: .0550 REMARK 3 L TENSOR REMARK 3 L11: 2.6299 L22: 1.2303 REMARK 3 L33: 5.7597 L12: .0171 REMARK 3 L13: .2870 L23: -1.3146 REMARK 3 S TENSOR REMARK 3 S11: -.1805 S12: -.0277 S13: -.2663 REMARK 3 S21: -.1013 S22: -.1729 S23: -.1796 REMARK 3 S31: .3067 S32: .4235 S33: .3534 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: HYDROGENS HAVE BEEN ADDED IN THE RIDING REMARK 3 POSITIONS REMARK 4 REMARK 4 3G5X COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 26-MAR-09. REMARK 100 THE RCSB ID CODE IS RCSB051463. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : NULL REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 4.6 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : N REMARK 200 RADIATION SOURCE : ROTATING ANODE REMARK 200 BEAMLINE : NULL REMARK 200 X-RAY GENERATOR MODEL : RIGAKU MICROMAX-007 REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : NULL REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : AREA DETECTOR REMARK 200 DETECTOR MANUFACTURER : RIGAKU RAXIS IV++ REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000 REMARK 200 DATA SCALING SOFTWARE : SCALEPACK REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 44905 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.200 REMARK 200 RESOLUTION RANGE LOW (A) : 29.700 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 1.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 98.3 REMARK 200 DATA REDUNDANCY : 3.500 REMARK 200 R MERGE (I) : 0.06400 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) : 2.20 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.27 REMARK 200 COMPLETENESS FOR SHELL (%) : 91.3 REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : 0.26700 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: MOLREP REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 47.58 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.35 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1M SODIUM ACETATE, 6-8% PEG6000, 15- REMARK 280 20% ISOPROPANOL, PH4.6, EVAPORATION, TEMPERATURE 293K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 2 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,-Y,Z REMARK 290 3555 -X+1/2,Y+1/2,-Z REMARK 290 4555 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 0.00000 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 70.18600 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 37.31200 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 70.18600 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 37.31200 REMARK 290 SMTRY3 4 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: DIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 3920 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 19080 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -26.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B 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: DIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 3970 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 19050 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -26.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: C, D 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 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 OG SER D 214 O HOH D 625 1.99 REMARK 500 OD1 ASP A 184 NH2 ARG A 188 2.05 REMARK 500 OE1 GLU A 185 O HOH A 271 2.15 REMARK 500 OG1 THR C 5 O HOH C 235 2.15 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 TYR A 91 CE1 TYR A 91 CZ -0.079 REMARK 500 PHE A 139 CZ PHE A 139 CE2 -0.132 REMARK 500 TYR A 192 CG TYR A 192 CD1 -0.081 REMARK 500 TYR A 192 CE1 TYR A 192 CZ -0.080 REMARK 500 TRP B 35 CB TRP B 35 CG 0.119 REMARK 500 TYR B 146 CZ TYR B 146 CE2 -0.082 REMARK 500 TYR C 91 CG TYR C 91 CD1 -0.085 REMARK 500 TYR C 91 CZ TYR C 91 CE2 -0.141 REMARK 500 TYR C 192 CZ TYR C 192 CE2 -0.098 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 ASP A 17 CB - CG - OD2 ANGL. DEV. = 6.5 DEGREES REMARK 500 ASP A 55 CB - CG - OD2 ANGL. DEV. = 6.6 DEGREES REMARK 500 ASP A 184 CB - CG - OD2 ANGL. DEV. = 6.0 DEGREES REMARK 500 ASP C 151 CB - CG - OD2 ANGL. DEV. = 6.0 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 THR A 52 -15.64 -144.60 REMARK 500 SER A 77 76.93 48.14 REMARK 500 ASP A 110 135.01 -37.08 REMARK 500 GLU A 123 -59.14 106.89 REMARK 500 THR A 200 5.78 -69.97 REMARK 500 SER B 15 -6.29 70.69 REMARK 500 ASP B 32 166.47 178.06 REMARK 500 PHE B 33 163.56 76.34 REMARK 500 ASN B 44 -5.22 89.95 REMARK 500 ASP B 131 77.57 -64.27 REMARK 500 SER B 150 75.57 89.26 REMARK 500 ASN B 156 -125.51 39.94 REMARK 500 SER B 159 2.14 -58.93 REMARK 500 SER B 162 98.24 -62.95 REMARK 500 SER B 187 -6.75 173.06 REMARK 500 SER C 26 4.81 -66.00 REMARK 500 THR C 52 -9.75 -149.08 REMARK 500 SER C 65 159.10 179.80 REMARK 500 ALA C 84 -179.86 -172.18 REMARK 500 GLU C 123 -62.15 110.79 REMARK 500 GLN C 166 125.39 -38.48 REMARK 500 GLU C 187 2.47 -65.66 REMARK 500 ASN C 190 -63.82 -102.31 REMARK 500 SER D 15 -8.37 79.99 REMARK 500 ASP D 32 167.94 175.04 REMARK 500 PHE D 33 164.89 71.62 REMARK 500 ASN D 44 -1.80 90.33 REMARK 500 ASP D 131 76.26 -63.32 REMARK 500 PHE D 147 141.74 -170.47 REMARK 500 SER D 150 83.28 85.13 REMARK 500 ASN D 156 -97.11 41.16 REMARK 500 SER D 157 -69.24 -150.74 REMARK 500 LEU D 160 59.87 -64.95 REMARK 500 SER D 161 68.05 -23.40 REMARK 500 SER D 162 -47.43 75.27 REMARK 500 VAL D 164 105.42 37.74 REMARK 500 SER D 187 -16.39 160.42 REMARK 500 VAL D 194 96.73 40.72 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 LEU B 160 SER B 161 149.29 REMARK 500 SER D 150 VAL D 151 149.24 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY REMARK 500 REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY REMARK 500 TORSION ANGLE, C(I) - CA(I) - N(I+1) - O(I), GREATER REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME; REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 500 I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI ANGLE REMARK 500 LEU B 83 13.16 REMARK 500 LEU D 83 11.96 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 ASN D 44 24.1 L L OUTSIDE RANGE REMARK 500 VAL D 164 23.9 L L OUTSIDE RANGE REMARK 500 VAL D 194 24.3 L L OUTSIDE RANGE REMARK 500 REMARK 500 REMARK: NULL REMARK 999 REMARK 999 SEQUENCE REMARK 999 A SEQUENCE DATABASE REFERENCE FOR THIS PROTEIN REMARK 999 DOES NOT CURRENTLY EXIST.