REMARK 2 REMARK 2 RESOLUTION. 1.99 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) : 1.99 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 42.40 REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL REMARK 3 COMPLETENESS FOR RANGE (%) : 81.0 REMARK 3 NUMBER OF REFLECTIONS : 66056 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) : 0.211 REMARK 3 R VALUE (WORKING SET) : 0.209 REMARK 3 FREE R VALUE : 0.250 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.100 REMARK 3 FREE R VALUE TEST SET COUNT : 3536 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) : 1.99 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.04 REMARK 3 REFLECTION IN BIN (WORKING SET) : 2325 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 39.39 REMARK 3 BIN R VALUE (WORKING SET) : 0.2800 REMARK 3 BIN FREE R VALUE SET COUNT : 128 REMARK 3 BIN FREE R VALUE : 0.3770 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 7101 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 219 REMARK 3 SOLVENT ATOMS : 532 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : 32.26 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : 0.18000 REMARK 3 B22 (A**2) : -0.26000 REMARK 3 B33 (A**2) : 0.08000 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): 0.216 REMARK 3 ESU BASED ON FREE R VALUE (A): 0.187 REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.131 REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 8.975 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.938 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.910 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT REMARK 3 BOND LENGTHS REFINED ATOMS (A): 7493 ; 0.006 ; 0.022 REMARK 3 BOND LENGTHS OTHERS (A): NULL ; NULL ; NULL REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 10188 ; 1.007 ; 1.983 REMARK 3 BOND ANGLES OTHERS (DEGREES): NULL ; NULL ; NULL REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 917 ; 5.168 ; 5.000 REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 305 ;34.350 ;25.016 REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 1233 ;15.508 ;15.000 REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 31 ;20.389 ;15.000 REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 1180 ; 0.065 ; 0.200 REMARK 3 GENERAL PLANES REFINED ATOMS (A): 5483 ; 0.003 ; 0.020 REMARK 3 GENERAL PLANES OTHERS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): 3095 ; 0.219 ; 0.300 REMARK 3 NON-BONDED CONTACTS OTHERS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): 5052 ; 0.320 ; 0.500 REMARK 3 NON-BONDED TORSION OTHERS (A): NULL ; NULL ; NULL REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): 939 ; 0.234 ; 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 ; 0.202 ; 0.300 REMARK 3 SYMMETRY VDW OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): 31 ; 0.249 ; 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 ; 0.697 ; 2.000 REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 7428 ; 1.178 ; 3.000 REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 3140 ; 0.673 ; 2.000 REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 2760 ; 1.092 ; 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): 23.5253 -26.7132 79.4703 REMARK 3 T TENSOR REMARK 3 T11: -0.0443 T22: -0.0800 REMARK 3 T33: -0.0161 T12: -0.0478 REMARK 3 T13: -0.0272 T23: -0.0532 REMARK 3 L TENSOR REMARK 3 L11: 2.2969 L22: 7.6651 REMARK 3 L33: 1.6063 L12: -1.9668 REMARK 3 L13: 0.5064 L23: -0.7719 REMARK 3 S TENSOR REMARK 3 S11: 0.0057 S12: 0.0742 S13: -0.4334 REMARK 3 S21: -0.0582 S22: -0.0308 S23: 0.4578 REMARK 3 S31: 0.2316 S32: 0.0370 S33: 0.0251 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): 36.2788 -15.5304 91.1035 REMARK 3 T TENSOR REMARK 3 T11: -0.0961 T22: -0.1922 REMARK 3 T33: -0.1455 T12: -0.0082 REMARK 3 T13: -0.0263 T23: 0.0271 REMARK 3 L TENSOR REMARK 3 L11: 2.0538 L22: 3.0406 REMARK 3 L33: 2.1268 L12: -1.0053 REMARK 3 L13: 0.3020 L23: -0.2902 REMARK 3 S TENSOR REMARK 3 S11: -0.0400 S12: -0.1492 S13: -0.0729 REMARK 3 S21: 0.2135 S22: 0.0316 S23: -0.2612 REMARK 3 S31: 0.0184 S32: 0.2105 S33: 0.0084 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): 43.6502 -7.7555 67.8632 REMARK 3 T TENSOR REMARK 3 T11: 0.0310 T22: -0.0935 REMARK 3 T33: -0.0457 T12: 0.0137 REMARK 3 T13: 0.0966 T23: 0.0208 REMARK 3 L TENSOR REMARK 3 L11: 6.2576 L22: 1.5531 REMARK 3 L33: 2.9511 L12: 1.1561 REMARK 3 L13: -2.1529 L23: -1.6644 REMARK 3 S TENSOR REMARK 3 S11: 0.0270 S12: 0.3743 S13: -0.2634 REMARK 3 S21: -0.3185 S22: -0.0812 S23: -0.3656 REMARK 3 S31: 0.0406 S32: 0.0504 S33: 0.0542 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): 60.7843 17.2134 56.1002 REMARK 3 T TENSOR REMARK 3 T11: -0.0440 T22: -0.0167 REMARK 3 T33: -0.1185 T12: -0.0101 REMARK 3 T13: 0.0364 T23: 0.0324 REMARK 3 L TENSOR REMARK 3 L11: 3.5727 L22: 5.9325 REMARK 3 L33: 3.0725 L12: 2.3656 REMARK 3 L13: -0.2288 L23: -0.5576 REMARK 3 S TENSOR REMARK 3 S11: -0.1215 S12: -0.3525 S13: -0.4385 REMARK 3 S21: 0.2457 S22: -0.1010 S23: 0.1416 REMARK 3 S31: 0.2712 S32: -0.2585 S33: 0.2225 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): 3.0230 22.5465 90.6529 REMARK 3 T TENSOR REMARK 3 T11: -0.1173 T22: -0.1524 REMARK 3 T33: -0.2336 T12: 0.0064 REMARK 3 T13: 0.0087 T23: -0.0062 REMARK 3 L TENSOR REMARK 3 L11: 1.5976 L22: 4.2262 REMARK 3 L33: 1.6806 L12: -1.6972 REMARK 3 L13: -0.5232 L23: 1.0126 REMARK 3 S TENSOR REMARK 3 S11: -0.0790 S12: -0.1718 S13: -0.0551 REMARK 3 S21: 0.3453 S22: -0.0459 S23: 0.2628 REMARK 3 S31: 0.0967 S32: -0.1772 S33: 0.1249 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): -11.8663 50.2986 73.5631 REMARK 3 T TENSOR REMARK 3 T11: -0.0434 T22: -0.0557 REMARK 3 T33: -0.0211 T12: 0.1001 REMARK 3 T13: -0.0690 T23: -0.0454 REMARK 3 L TENSOR REMARK 3 L11: 1.7129 L22: 2.7766 REMARK 3 L33: 9.0090 L12: -0.8542 REMARK 3 L13: 0.5244 L23: -1.7032 REMARK 3 S TENSOR REMARK 3 S11: 0.1203 S12: 0.2459 S13: 0.3223 REMARK 3 S21: -0.3648 S22: -0.0038 S23: 0.3613 REMARK 3 S31: -0.4487 S32: -0.7931 S33: -0.1164 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): 15.1409 18.4876 73.3057 REMARK 3 T TENSOR REMARK 3 T11: -0.1354 T22: -0.2127 REMARK 3 T33: -0.2332 T12: 0.0182 REMARK 3 T13: 0.0010 T23: -0.0063 REMARK 3 L TENSOR REMARK 3 L11: 1.1142 L22: 2.9208 REMARK 3 L33: 3.3457 L12: -1.2150 REMARK 3 L13: 1.1889 L23: -1.8701 REMARK 3 S TENSOR REMARK 3 S11: 0.0406 S12: 0.0551 S13: -0.0421 REMARK 3 S21: -0.1465 S22: -0.0970 S23: -0.1706 REMARK 3 S31: 0.1367 S32: 0.1609 S33: 0.0565 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): 4.2242 51.9580 69.5470 REMARK 3 T TENSOR REMARK 3 T11: -0.0023 T22: -0.1573 REMARK 3 T33: -0.0329 T12: -0.0317 REMARK 3 T13: 0.0263 T23: -0.0411 REMARK 3 L TENSOR REMARK 3 L11: 2.6513 L22: 5.2854 REMARK 3 L33: 5.4911 L12: 0.1155 REMARK 3 L13: 0.2930 L23: 3.3052 REMARK 3 S TENSOR REMARK 3 S11: 0.1179 S12: -0.0509 S13: 0.6821 REMARK 3 S21: -0.3778 S22: 0.0750 S23: -0.1449 REMARK 3 S31: -0.8050 S32: 0.2595 S33: -0.1929 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 2NY1 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 RCSB040443. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 13-FEB-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) : 0.9794 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 : 74094 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.990 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 (%) : 87.1 REMARK 200 DATA REDUNDANCY : 6.200 REMARK 200 R MERGE (I) : 0.12600 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) : 1.99 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.07 REMARK 200 COMPLETENESS FOR SHELL (%) : 63.2 REMARK 200 DATA REDUNDANCY IN SHELL : 3.00 REMARK 200 R MERGE FOR SHELL (I) : 0.58000 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 (%): 58.94 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.00 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 98.83600 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 98.83600 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 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 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 D 18 O HOH D 497 1.69 REMARK 500 SG CYS D 3022 O HOH D 436 1.69 REMARK 500 O HOH D 1 O HOH D 287 1.79 REMARK 500 NH1 ARG C 2144 O HOH C 355 1.79 REMARK 500 O GLU C 2167 O HOH C 205 1.86 REMARK 500 O HOH A 1041 O HOH A 1108 1.94 REMARK 500 NE ARG C 2144 O HOH C 500 1.97 REMARK 500 ND2 ASN B 1066 O HOH B 74 2.02 REMARK 500 NE2 GLN A 352 O HOH A 976 2.05 REMARK 500 O HOH A 988 O HOH A 1059 2.07 REMARK 500 NE2 GLN B 1033 O HOH B 494 2.08 REMARK 500 O HOH A 1011 O HOH A 1015 2.09 REMARK 500 OE1 GLN B 1148 O HOH B 103 2.13 REMARK 500 O HOH A 1037 O HOH D 499 2.14 REMARK 500 OE2 GLU D 3046 NE2 HIS D 3063 2.15 REMARK 500 NE2 GLN D 3065 O HOH D 8 2.16 REMARK 500 ND2 ASN A 241 C2 NAG A 741 2.17 REMARK 500 O HOH D 142 O HOH D 489 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 VAL A 127 53.43 -67.47 REMARK 500 GLN A 258 -63.41 74.04 REMARK 500 GLU A 268 -99.44 -107.01 REMARK 500 ASN A 276 98.69 -167.54 REMARK 500 ASN A 392 63.60 -157.40 REMARK 500 SER A 411 77.67 -67.73 REMARK 500 ASP A 412 -62.31 -151.99 REMARK 500 GLU A 464 50.73 -93.69 REMARK 500 ILE A 491 -97.45 -107.00 REMARK 500 LEU B1037 149.89 -173.86 REMARK 500 PRO B1048 37.14 -80.79 REMARK 500 SER B1057 -165.19 -126.16 REMARK 500 ASP B1105 151.12 -33.29 REMARK 500 GLN B1165 -22.70 82.41 REMARK 500 SER C2030 -121.69 48.07 REMARK 500 ALA C2051 -34.08 74.40 REMARK 500 SER C2077 106.67 -162.42 REMARK 500 ASN C2154 -11.46 83.48 REMARK 500 LYS C2192 -67.59 -109.12 REMARK 500 GLN D3065 130.22 -39.83 REMARK 500 ASP D3159 50.92 70.91 REMARK 500 THR D3206 -60.29 -108.53 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 D 475 DISTANCE = 6.29 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: 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