REMARK 2 REMARK 2 RESOLUTION. 2.20 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : REFMAC 5.2.0005 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) : 48.34 REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL REMARK 3 COMPLETENESS FOR RANGE (%) : 80.2 REMARK 3 NUMBER OF REFLECTIONS : 48417 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) : 0.204 REMARK 3 R VALUE (WORKING SET) : 0.202 REMARK 3 FREE R VALUE : 0.242 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.100 REMARK 3 FREE R VALUE TEST SET COUNT : 2591 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) : 2235 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 50.46 REMARK 3 BIN R VALUE (WORKING SET) : 0.2410 REMARK 3 BIN FREE R VALUE SET COUNT : 111 REMARK 3 BIN FREE R VALUE : 0.3320 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 7105 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 176 REMARK 3 SOLVENT ATOMS : 381 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : 46.23 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : -3.44000 REMARK 3 B22 (A**2) : 1.45000 REMARK 3 B33 (A**2) : 2.00000 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): 0.320 REMARK 3 ESU BASED ON FREE R VALUE (A): 0.232 REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.181 REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 13.698 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.946 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.925 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT REMARK 3 BOND LENGTHS REFINED ATOMS (A): 7451 ; 0.005 ; 0.022 REMARK 3 BOND LENGTHS OTHERS (A): NULL ; NULL ; NULL REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 10123 ; 0.893 ; 1.976 REMARK 3 BOND ANGLES OTHERS (DEGREES): NULL ; NULL ; NULL REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 917 ; 4.955 ; 5.000 REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 305 ;33.651 ;25.016 REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 1236 ;14.792 ;15.000 REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 31 ;15.552 ;15.000 REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 1166 ; 0.059 ; 0.200 REMARK 3 GENERAL PLANES REFINED ATOMS (A): 5475 ; 0.002 ; 0.020 REMARK 3 GENERAL PLANES OTHERS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): 2983 ; 0.216 ; 0.300 REMARK 3 NON-BONDED CONTACTS OTHERS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): 4998 ; 0.321 ; 0.500 REMARK 3 NON-BONDED TORSION OTHERS (A): NULL ; NULL ; NULL REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): 730 ; 0.206 ; 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): 65 ; 0.203 ; 0.300 REMARK 3 SYMMETRY VDW OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): 27 ; 0.237 ; 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): 4676 ; 0.525 ; 2.000 REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 7433 ; 0.903 ; 3.000 REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 3096 ; 0.458 ; 2.000 REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 2690 ; 0.756 ; 3.000 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 : 8 REMARK 3 REMARK 3 TLS GROUP : 1 REMARK 3 NUMBER OF COMPONENTS GROUP : 2 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 83 A 254 REMARK 3 RESIDUE RANGE : A 475 A 491 REMARK 3 ORIGIN FOR THE GROUP (A): 23.6390 -26.7520 79.1130 REMARK 3 T TENSOR REMARK 3 T11: 0.2761 T22: -0.2003 REMARK 3 T33: -0.1656 T12: -0.0697 REMARK 3 T13: -0.0328 T23: -0.0814 REMARK 3 L TENSOR REMARK 3 L11: 2.9402 L22: 9.9876 REMARK 3 L33: 2.3660 L12: -3.0868 REMARK 3 L13: 0.6516 L23: -1.1694 REMARK 3 S TENSOR REMARK 3 S11: 0.1196 S12: 0.1036 S13: -0.6390 REMARK 3 S21: -0.2400 S22: -0.1168 S23: 0.5001 REMARK 3 S31: 0.4571 S32: 0.0381 S33: -0.0028 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 255 A 474 REMARK 3 ORIGIN FOR THE GROUP (A): 36.9370 -15.6720 90.7220 REMARK 3 T TENSOR REMARK 3 T11: 0.1535 T22: -0.3428 REMARK 3 T33: -0.3086 T12: -0.0097 REMARK 3 T13: -0.0080 T23: 0.0361 REMARK 3 L TENSOR REMARK 3 L11: 2.0072 L22: 3.3833 REMARK 3 L33: 2.4880 L12: -1.0091 REMARK 3 L13: 0.1442 L23: -0.1409 REMARK 3 S TENSOR REMARK 3 S11: -0.0489 S12: -0.1105 S13: -0.1160 REMARK 3 S21: 0.2654 S22: 0.0181 S23: -0.2961 REMARK 3 S31: 0.0651 S32: 0.2793 S33: 0.0308 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 1001 B 1097 REMARK 3 ORIGIN FOR THE GROUP (A): 44.3450 -8.1540 67.4310 REMARK 3 T TENSOR REMARK 3 T11: 0.4007 T22: -0.2161 REMARK 3 T33: -0.2349 T12: 0.0291 REMARK 3 T13: 0.1246 T23: 0.0338 REMARK 3 L TENSOR REMARK 3 L11: 8.2612 L22: 1.7785 REMARK 3 L33: 3.2826 L12: 1.4134 REMARK 3 L13: -3.0463 L23: -1.5162 REMARK 3 S TENSOR REMARK 3 S11: -0.0636 S12: 0.5948 S13: -0.3261 REMARK 3 S21: -0.4183 S22: 0.0033 S23: -0.4545 REMARK 3 S31: 0.1016 S32: -0.0159 S33: 0.0603 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 1098 B 1181 REMARK 3 ORIGIN FOR THE GROUP (A): 61.6040 16.6720 55.7640 REMARK 3 T TENSOR REMARK 3 T11: 0.2448 T22: -0.1247 REMARK 3 T33: -0.3333 T12: 0.0184 REMARK 3 T13: 0.0429 T23: 0.0195 REMARK 3 L TENSOR REMARK 3 L11: 4.1485 L22: 5.9791 REMARK 3 L33: 4.8697 L12: 3.8349 REMARK 3 L13: -0.1575 L23: -1.1582 REMARK 3 S TENSOR REMARK 3 S11: -0.2059 S12: -0.4280 S13: -0.3479 REMARK 3 S21: 0.1163 S22: -0.0155 S23: -0.0075 REMARK 3 S31: 0.4275 S32: -0.2447 S33: 0.2215 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 2001 C 2110 REMARK 3 ORIGIN FOR THE GROUP (A): 3.0890 22.2750 90.1890 REMARK 3 T TENSOR REMARK 3 T11: 0.1149 T22: -0.2556 REMARK 3 T33: -0.4233 T12: 0.0016 REMARK 3 T13: 0.0034 T23: -0.0069 REMARK 3 L TENSOR REMARK 3 L11: 1.7708 L22: 4.9412 REMARK 3 L33: 2.1074 L12: -1.9026 REMARK 3 L13: -0.5358 L23: 0.9062 REMARK 3 S TENSOR REMARK 3 S11: -0.0557 S12: -0.1832 S13: -0.0935 REMARK 3 S21: 0.4078 S22: -0.0512 S23: 0.2468 REMARK 3 S31: 0.1211 S32: -0.1320 S33: 0.1069 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 2111 C 2214 REMARK 3 ORIGIN FOR THE GROUP (A): -12.2590 49.6470 72.9470 REMARK 3 T TENSOR REMARK 3 T11: 0.2816 T22: -0.0152 REMARK 3 T33: -0.2332 T12: 0.2099 REMARK 3 T13: -0.0788 T23: -0.0810 REMARK 3 L TENSOR REMARK 3 L11: 2.0057 L22: 3.1032 REMARK 3 L33: 10.3385 L12: -0.8847 REMARK 3 L13: -0.4813 L23: -0.4272 REMARK 3 S TENSOR REMARK 3 S11: 0.1865 S12: 0.4073 S13: 0.3273 REMARK 3 S21: -0.5172 S22: -0.2146 S23: 0.3111 REMARK 3 S31: -0.9044 S32: -1.3461 S33: 0.0281 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 3001 D 3127 REMARK 3 ORIGIN FOR THE GROUP (A): 15.3800 18.2780 72.8990 REMARK 3 T TENSOR REMARK 3 T11: 0.0664 T22: -0.3334 REMARK 3 T33: -0.4028 T12: 0.0270 REMARK 3 T13: 0.0075 T23: -0.0082 REMARK 3 L TENSOR REMARK 3 L11: 1.2843 L22: 3.2935 REMARK 3 L33: 3.4416 L12: -1.3031 REMARK 3 L13: 1.1562 L23: -1.7156 REMARK 3 S TENSOR REMARK 3 S11: 0.0596 S12: 0.0456 S13: 0.0504 REMARK 3 S21: -0.1407 S22: -0.1400 S23: -0.2334 REMARK 3 S31: 0.1815 S32: 0.1320 S33: 0.0804 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 3128 D 3229 REMARK 3 ORIGIN FOR THE GROUP (A): 3.9580 51.5070 68.8470 REMARK 3 T TENSOR REMARK 3 T11: 0.3549 T22: -0.2808 REMARK 3 T33: -0.2036 T12: -0.0090 REMARK 3 T13: 0.0472 T23: -0.0443 REMARK 3 L TENSOR REMARK 3 L11: 3.0693 L22: 5.3113 REMARK 3 L33: 7.4561 L12: 0.4259 REMARK 3 L13: -0.0967 L23: 3.7297 REMARK 3 S TENSOR REMARK 3 S11: 0.1967 S12: -0.0348 S13: 0.7185 REMARK 3 S21: -0.4615 S22: 0.1758 S23: -0.2150 REMARK 3 S31: -1.3024 S32: 0.3623 S33: -0.3725 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: AUTHORS STATE THAT BECAUSE CRYSTALS REMARK 3 WERE SMALL AND SUBJECT TO HIGH RADIATION DOSAGES DURING DATA REMARK 3 COLLECTION, DIFFERENCE FOURIERS COMPARING THE INITIAL AND FINAL REMARK 3 SWATCHES OF DATA WERE INSPECTED TO IDENTIFY RADIATION-INDUCED REMARK 3 DISULFIDE BREAKAGE, AND THE REFINED MODELS WERE ADJUSTED TO REMARK 3 REFLECT THE INITIAL, RADIATION-DAMAGE FREE STRUCTURE. HYDROGENS REMARK 3 HAVE BEEN ADDED IN THE RIDING POSITIONS. REMARK 4 REMARK 4 2NY0 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 18-JAN-07. REMARK 100 THE RCSB ID CODE IS RCSB040442. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 10-OCT-03 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 5.6 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : APS REMARK 200 BEAMLINE : 22-ID REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.0723 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : MAR CCD 225 MM REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000 REMARK 200 DATA SCALING SOFTWARE : HKL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 54639 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.200 REMARK 200 RESOLUTION RANGE LOW (A) : 50.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : -3.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 85.9 REMARK 200 DATA REDUNDANCY : 4.000 REMARK 200 R MERGE (I) : 0.11900 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 4.5000 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) : 2.28 REMARK 200 COMPLETENESS FOR SHELL (%) : 59.5 REMARK 200 DATA REDUNDANCY IN SHELL : 3.60 REMARK 200 R MERGE FOR SHELL (I) : 0.41000 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: CNS REMARK 200 STARTING MODEL: PDB ENTRY 1GC1 REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 58.71 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.98 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 7.5% PEG 8000, 7.5% MPD, 100 MM NA REMARK 280 CITRATE, PH 5.6, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 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 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 98.22950 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 98.22950 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 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: TETRAMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, 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 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 TRP A 400 REMARK 465 SER A 401 REMARK 465 THR A 402 REMARK 465 GLU A 403 REMARK 465 GLY A 404 REMARK 465 SER A 405 REMARK 465 ASN A 406 REMARK 465 ASN A 407 REMARK 465 THR A 408 REMARK 465 GLU A 409 REMARK 465 GLU A 492 REMARK 465 MET B 1000 REMARK 465 ALA B 1182 REMARK 465 SER B 1183 REMARK 465 SER D 3142 REMARK 465 SER D 3143 REMARK 465 LYS D 3144 REMARK 465 SER D 3145 REMARK 465 THR D 3146 REMARK 465 SER D 3147 REMARK 465 GLY D 3148 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 O LEU A 111 O HOH A 5040 1.84 REMARK 500 N GLU A 83 O HOH A 5065 1.94 REMARK 500 OE1 GLU A 211 O HOH A 5030 2.00 REMARK 500 SG CYS C 2196 O HOH C 139 2.07 REMARK 500 O ASP B 1078 O HOH B 237 2.12 REMARK 500 O SER D 3135 O HOH D 342 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 O HOH A 5120 O HOH A 5120 4556 2.17 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 ASN A 88 -10.69 69.38 REMARK 500 LEU A 125 85.54 -160.23 REMARK 500 GLN A 258 -53.38 68.27 REMARK 500 GLU A 268 -95.74 -114.24 REMARK 500 ASN A 276 92.97 -174.30 REMARK 500 ASN A 392 62.46 -159.74 REMARK 500 ASN A 397 -90.51 -93.82 REMARK 500 SER A 398 -85.53 -84.69 REMARK 500 LYS A 429 176.71 178.60 REMARK 500 ASN A 460 108.19 -52.63 REMARK 500 ASN A 462 1.60 -67.79 REMARK 500 LEU B1037 139.38 -177.23 REMARK 500 PRO B1048 42.46 -87.09 REMARK 500 SER B1057 -162.73 -122.74 REMARK 500 GLU B1087 50.57 35.79 REMARK 500 GLN B1165 -38.77 79.13 REMARK 500 SER C2030 -114.89 52.16 REMARK 500 ALA C2051 -34.07 76.18 REMARK 500 ALA C2084 -172.74 -172.09 REMARK 500 LYS C2192 -74.18 -96.30 REMARK 500 ARG C2213 104.19 -50.91 REMARK 500 LEU D3139 75.47 -107.60 REMARK 500 ASP D3159 55.88 71.13 REMARK 500 PRO D3228 -159.30 -60.17 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1GC1 RELATED DB: PDB REMARK 900 THE SAME TERNARY COMPLEX AT 2.5 A REMARK 900 RELATED ID: 1RZJ RELATED DB: PDB REMARK 900 THE SAME TERNARY COMPLEX AT 2.2 A REMARK 900 RELATED ID: 1RZK RELATED DB: PDB REMARK 900 THE SAME TERNARY COMPLEX FROM A PRIMARY ISOLATE REMARK 900 RELATED ID: 2NXY RELATED DB: PDB REMARK 900 RELATED ID: 2NXZ RELATED DB: PDB REMARK 900 RELATED ID: 2NY1 RELATED DB: PDB REMARK 900 RELATED ID: 2NY2 RELATED DB: PDB REMARK 900 RELATED ID: 2NY3 RELATED DB: PDB REMARK 900 RELATED ID: 2NY4 RELATED DB: PDB REMARK 900 RELATED ID: 2NY5 RELATED DB: PDB REMARK 900 RELATED ID: 2NY6 RELATED DB: PDB REMARK 900 RELATED ID: 2NY7 RELATED DB: PDB