REMARK 2 REMARK 2 RESOLUTION. 2.00 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) : 2.00 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 42.84 REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL REMARK 3 COMPLETENESS FOR RANGE (%) : 94.6 REMARK 3 NUMBER OF REFLECTIONS : 75855 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) : 0.195 REMARK 3 R VALUE (WORKING SET) : 0.194 REMARK 3 FREE R VALUE : 0.223 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.100 REMARK 3 FREE R VALUE TEST SET COUNT : 4062 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) : 2.00 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.05 REMARK 3 REFLECTION IN BIN (WORKING SET) : 4748 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 81.28 REMARK 3 BIN R VALUE (WORKING SET) : 0.2290 REMARK 3 BIN FREE R VALUE SET COUNT : 258 REMARK 3 BIN FREE R VALUE : 0.2610 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 7084 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 193 REMARK 3 SOLVENT ATOMS : 665 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : 40.17 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : 0.00000 REMARK 3 B22 (A**2) : -0.06000 REMARK 3 B33 (A**2) : 0.06000 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): 0.171 REMARK 3 ESU BASED ON FREE R VALUE (A): 0.150 REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.102 REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 6.893 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.952 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.936 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT REMARK 3 BOND LENGTHS REFINED ATOMS (A): 7447 ; 0.005 ; 0.022 REMARK 3 BOND LENGTHS OTHERS (A): NULL ; NULL ; NULL REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 10117 ; 0.911 ; 1.977 REMARK 3 BOND ANGLES OTHERS (DEGREES): NULL ; NULL ; NULL REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 914 ; 5.068 ; 5.000 REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 306 ;33.529 ;25.033 REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 1231 ;12.812 ;15.000 REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 31 ;14.810 ;15.000 REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 1167 ; 0.059 ; 0.200 REMARK 3 GENERAL PLANES REFINED ATOMS (A): 5459 ; 0.003 ; 0.020 REMARK 3 GENERAL PLANES OTHERS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): 3084 ; 0.202 ; 0.300 REMARK 3 NON-BONDED CONTACTS OTHERS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): 5020 ; 0.319 ; 0.500 REMARK 3 NON-BONDED TORSION OTHERS (A): NULL ; NULL ; NULL REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): 1093 ; 0.199 ; 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): 58 ; 0.144 ; 0.300 REMARK 3 SYMMETRY VDW OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): 32 ; 0.318 ; 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): 4669 ; 0.715 ; 2.000 REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 7408 ; 1.232 ; 3.000 REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 3108 ; 0.597 ; 2.000 REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 2709 ; 0.969 ; 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): 23.7590 -26.5770 78.8170 REMARK 3 T TENSOR REMARK 3 T11: -0.1502 T22: -0.1625 REMARK 3 T33: -0.0680 T12: -0.0013 REMARK 3 T13: -0.0145 T23: -0.0046 REMARK 3 L TENSOR REMARK 3 L11: 0.3945 L22: 3.9974 REMARK 3 L33: 0.0509 L12: -0.5385 REMARK 3 L13: 0.1077 L23: 0.1180 REMARK 3 S TENSOR REMARK 3 S11: 0.0916 S12: 0.1073 S13: -0.1996 REMARK 3 S21: -0.0448 S22: -0.0754 S23: 0.1254 REMARK 3 S31: -0.0617 S32: -0.0216 S33: -0.0163 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): 36.4560 -15.5310 90.3150 REMARK 3 T TENSOR REMARK 3 T11: -0.1218 T22: -0.1518 REMARK 3 T33: -0.1024 T12: 0.0083 REMARK 3 T13: -0.0235 T23: 0.0247 REMARK 3 L TENSOR REMARK 3 L11: 0.4732 L22: 1.3230 REMARK 3 L33: 0.2578 L12: -0.3278 REMARK 3 L13: 0.0665 L23: 0.1215 REMARK 3 S TENSOR REMARK 3 S11: -0.0386 S12: 0.0394 S13: -0.0421 REMARK 3 S21: 0.1873 S22: 0.0264 S23: -0.1271 REMARK 3 S31: -0.0453 S32: 0.0054 S33: 0.0122 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): 44.0500 -7.8880 67.3280 REMARK 3 T TENSOR REMARK 3 T11: -0.0877 T22: -0.1786 REMARK 3 T33: -0.1062 T12: -0.0125 REMARK 3 T13: 0.1152 T23: 0.0309 REMARK 3 L TENSOR REMARK 3 L11: 2.3271 L22: 0.8513 REMARK 3 L33: 1.5432 L12: 0.9792 REMARK 3 L13: -1.5973 L23: -1.1152 REMARK 3 S TENSOR REMARK 3 S11: -0.0314 S12: -0.0011 S13: -0.1575 REMARK 3 S21: -0.2574 S22: -0.0323 S23: -0.1915 REMARK 3 S31: -0.0141 S32: -0.2214 S33: 0.0637 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): 61.2600 17.1120 55.6380 REMARK 3 T TENSOR REMARK 3 T11: -0.1583 T22: -0.0718 REMARK 3 T33: -0.1567 T12: -0.0303 REMARK 3 T13: 0.0343 T23: 0.0120 REMARK 3 L TENSOR REMARK 3 L11: 0.6944 L22: 3.3668 REMARK 3 L33: 0.9994 L12: 1.0778 REMARK 3 L13: -0.4931 L23: -0.6645 REMARK 3 S TENSOR REMARK 3 S11: -0.1398 S12: -0.1840 S13: -0.0231 REMARK 3 S21: -0.0425 S22: -0.1219 S23: 0.0197 REMARK 3 S31: 0.0367 S32: -0.1287 S33: 0.2617 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): 3.0150 22.5550 90.0290 REMARK 3 T TENSOR REMARK 3 T11: -0.1331 T22: -0.0794 REMARK 3 T33: -0.1479 T12: 0.0145 REMARK 3 T13: 0.0048 T23: -0.0117 REMARK 3 L TENSOR REMARK 3 L11: 0.5221 L22: 1.8585 REMARK 3 L33: 0.4065 L12: -0.6409 REMARK 3 L13: -0.0895 L23: 0.4939 REMARK 3 S TENSOR REMARK 3 S11: -0.0397 S12: -0.1019 S13: -0.0184 REMARK 3 S21: 0.1157 S22: -0.0513 S23: 0.0649 REMARK 3 S31: 0.0835 S32: -0.0885 S33: 0.0910 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): -12.0010 50.1110 72.8710 REMARK 3 T TENSOR REMARK 3 T11: -0.1747 T22: -0.1085 REMARK 3 T33: -0.0525 T12: 0.0764 REMARK 3 T13: -0.0978 T23: -0.0531 REMARK 3 L TENSOR REMARK 3 L11: 0.4696 L22: 0.4693 REMARK 3 L33: 3.2367 L12: -0.4089 REMARK 3 L13: -0.1341 L23: -0.4851 REMARK 3 S TENSOR REMARK 3 S11: 0.1012 S12: -0.0690 S13: 0.1789 REMARK 3 S21: -0.0644 S22: -0.0443 S23: 0.1546 REMARK 3 S31: -0.0648 S32: -0.2832 S33: -0.0569 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): 15.2190 18.5210 72.8110 REMARK 3 T TENSOR REMARK 3 T11: -0.1344 T22: -0.0993 REMARK 3 T33: -0.1212 T12: 0.0244 REMARK 3 T13: -0.0203 T23: 0.0044 REMARK 3 L TENSOR REMARK 3 L11: 0.2906 L22: 0.8141 REMARK 3 L33: 1.2372 L12: -0.4280 REMARK 3 L13: 0.5428 L23: -0.5967 REMARK 3 S TENSOR REMARK 3 S11: 0.0061 S12: 0.0099 S13: 0.0150 REMARK 3 S21: -0.0537 S22: -0.0416 S23: -0.0451 REMARK 3 S31: 0.0674 S32: 0.0158 S33: 0.0355 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 3228 REMARK 3 ORIGIN FOR THE GROUP (A): 4.3860 51.4190 68.9300 REMARK 3 T TENSOR REMARK 3 T11: -0.1162 T22: -0.1684 REMARK 3 T33: -0.0629 T12: -0.0070 REMARK 3 T13: -0.0470 T23: -0.0427 REMARK 3 L TENSOR REMARK 3 L11: 0.7906 L22: 2.4969 REMARK 3 L33: 1.3693 L12: 0.1716 REMARK 3 L13: 0.3707 L23: 1.7952 REMARK 3 S TENSOR REMARK 3 S11: -0.0696 S12: 0.0152 S13: 0.2217 REMARK 3 S21: -0.2636 S22: 0.0694 S23: 0.0220 REMARK 3 S31: -0.1042 S32: 0.1033 S33: 0.0002 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 2NY2 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 22-JAN-07. REMARK 100 THE RCSB ID CODE IS RCSB040444. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 03-MAR-05 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) : 1.0000 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : MARMOSAIC 300 MM CCD REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000 REMARK 200 DATA SCALING SOFTWARE : HKL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 83788 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.000 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 (%) : 99.3 REMARK 200 DATA REDUNDANCY : 3.700 REMARK 200 R MERGE (I) : 0.08200 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 9.1000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.00 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.07 REMARK 200 COMPLETENESS FOR SHELL (%) : 94.4 REMARK 200 DATA REDUNDANCY IN SHELL : 3.40 REMARK 200 R MERGE FOR SHELL (I) : 0.37400 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 (%): 58.79 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.98 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 7.2% PEG 8000, 7.8% 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 98.00800 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 98.00800 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 SER A 398 REMARK 465 THR A 399 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 465 LYS D 3229 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 HOH B 510 O HOH B 511 1.82 REMARK 500 ND2 ASN D 3212 O HOH D 240 1.89 REMARK 500 O HIS C 2191 NH1 ARG C 2213 1.97 REMARK 500 O7 NAG A 839 O HOH A 4205 2.10 REMARK 500 OG SER A 411 O HOH A 4123 2.14 REMARK 500 O HOH D 205 O HOH D 568 2.15 REMARK 500 O1' SUC D 4000 O HOH D 45 2.18 REMARK 500 O HOH C 246 O HOH C 549 2.18 REMARK 500 N SER C 2077 O HOH C 340 2.19 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 4171 O HOH A 4171 4556 1.30 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 VAL A 127 150.09 80.28 REMARK 500 ALA A 129 -37.65 63.59 REMARK 500 GLN A 258 -62.19 71.53 REMARK 500 GLU A 268 -104.35 -107.14 REMARK 500 ASN A 276 93.51 -168.97 REMARK 500 ASN A 392 64.00 -156.54 REMARK 500 GLU A 464 57.45 -92.74 REMARK 500 PRO B1048 43.92 -83.56 REMARK 500 SER B1057 -166.83 -127.99 REMARK 500 ASP B1080 174.57 179.99 REMARK 500 GLU B1087 65.18 33.42 REMARK 500 SER C2030 -119.87 53.82 REMARK 500 ALA C2051 -35.81 72.18 REMARK 500 ALA C2084 -173.97 -176.23 REMARK 500 LYS C2192 -67.57 -106.85 REMARK 500 THR D3206 -53.77 -130.53 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 A4153 DISTANCE = 5.18 ANGSTROMS REMARK 525 HOH D 526 DISTANCE = 5.48 ANGSTROMS 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: 2NY0 RELATED DB: PDB REMARK 900 RELATED ID: 2NY1 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