REMARK 2 REMARK 2 RESOLUTION. 2.80 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : REFMAC 5.5.0109 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) : 2.80 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 50.00 REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL REMARK 3 COMPLETENESS FOR RANGE (%) : 98.9 REMARK 3 NUMBER OF REFLECTIONS : 38286 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) : 0.213 REMARK 3 R VALUE (WORKING SET) : 0.211 REMARK 3 FREE R VALUE : 0.253 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.000 REMARK 3 FREE R VALUE TEST SET COUNT : 2027 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) : 2.80 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.87 REMARK 3 REFLECTION IN BIN (WORKING SET) : 2739 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 97.51 REMARK 3 BIN R VALUE (WORKING SET) : 0.3240 REMARK 3 BIN FREE R VALUE SET COUNT : 156 REMARK 3 BIN FREE R VALUE : 0.3420 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 9084 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 14 REMARK 3 SOLVENT ATOMS : 183 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : 52.10 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : 0.20000 REMARK 3 B22 (A**2) : -1.04000 REMARK 3 B33 (A**2) : 0.83000 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): 1.704 REMARK 3 ESU BASED ON FREE R VALUE (A): 0.356 REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.266 REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 29.924 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.927 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.902 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT REMARK 3 BOND LENGTHS REFINED ATOMS (A): 9343 ; 0.007 ; 0.022 REMARK 3 BOND LENGTHS OTHERS (A): NULL ; NULL ; NULL REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 12708 ; 1.050 ; 1.949 REMARK 3 BOND ANGLES OTHERS (DEGREES): NULL ; NULL ; NULL REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 1157 ; 5.957 ; 5.000 REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 405 ;34.189 ;24.099 REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 1517 ;15.059 ;15.000 REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 43 ;14.299 ;15.000 REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 1408 ; 0.069 ; 0.200 REMARK 3 GENERAL PLANES REFINED ATOMS (A): 7081 ; 0.005 ; 0.021 REMARK 3 GENERAL PLANES OTHERS (A): NULL ; NULL ; NULL 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): 5795 ; 0.449 ; 1.500 REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 9404 ; 0.858 ; 2.000 REMARK 3 MAIN-CHAIN ANGLE OTHER ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 3548 ; 0.982 ; 3.000 REMARK 3 SIDE-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 3304 ; 1.735 ; 4.500 REMARK 3 SIDE-CHAIN ANGLE OTHER ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 LONG RANGE B REFINED ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 LONG RANGE B OTHER ATOMS (A**2): NULL ; NULL ; NULL 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 : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : A 495 A 636 REMARK 3 ORIGIN FOR THE GROUP (A): 14.9814 82.4719 10.1408 REMARK 3 T TENSOR REMARK 3 T11: 0.0842 T22: 0.0492 REMARK 3 T33: 0.0850 T12: -0.0188 REMARK 3 T13: -0.0552 T23: 0.0041 REMARK 3 L TENSOR REMARK 3 L11: 3.3001 L22: 3.9964 REMARK 3 L33: 3.0652 L12: -1.5194 REMARK 3 L13: 1.0763 L23: -0.3864 REMARK 3 S TENSOR REMARK 3 S11: -0.1140 S12: -0.1038 S13: 0.3572 REMARK 3 S21: 0.3418 S22: -0.0400 S23: -0.5482 REMARK 3 S31: -0.2103 S32: 0.3009 S33: 0.1540 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 637 A 661 REMARK 3 ORIGIN FOR THE GROUP (A): -7.2122 73.3223 15.6565 REMARK 3 T TENSOR REMARK 3 T11: 0.5929 T22: 1.0656 REMARK 3 T33: 0.9751 T12: -0.1016 REMARK 3 T13: 0.2945 T23: -0.0039 REMARK 3 L TENSOR REMARK 3 L11: 8.2790 L22: 10.3734 REMARK 3 L33: 10.5692 L12: -5.3119 REMARK 3 L13: 5.7907 L23: 3.0046 REMARK 3 S TENSOR REMARK 3 S11: 0.5461 S12: -0.8315 S13: -1.6168 REMARK 3 S21: 0.6523 S22: -1.1727 S23: 2.8729 REMARK 3 S31: 1.1968 S32: -2.4249 S33: 0.6265 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 : A 662 A 721 REMARK 3 ORIGIN FOR THE GROUP (A): 5.2057 77.9900 15.9030 REMARK 3 T TENSOR REMARK 3 T11: 0.2268 T22: 0.0954 REMARK 3 T33: 0.0357 T12: 0.0009 REMARK 3 T13: 0.0329 T23: -0.0169 REMARK 3 L TENSOR REMARK 3 L11: 4.3856 L22: 5.9175 REMARK 3 L33: 3.9426 L12: -3.0075 REMARK 3 L13: -0.0850 L23: -0.5018 REMARK 3 S TENSOR REMARK 3 S11: -0.2614 S12: -0.5505 S13: 0.1758 REMARK 3 S21: 0.8095 S22: 0.2384 S23: 0.0330 REMARK 3 S31: -0.0685 S32: -0.1070 S33: 0.0230 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 39 B 212 REMARK 3 ORIGIN FOR THE GROUP (A): -11.4744 75.1304 -15.4946 REMARK 3 T TENSOR REMARK 3 T11: 0.1524 T22: 0.1255 REMARK 3 T33: 0.2325 T12: -0.0427 REMARK 3 T13: -0.0573 T23: 0.1269 REMARK 3 L TENSOR REMARK 3 L11: 4.4786 L22: 3.1355 REMARK 3 L33: 3.2651 L12: 0.0389 REMARK 3 L13: 1.4652 L23: 0.5177 REMARK 3 S TENSOR REMARK 3 S11: -0.1271 S12: 0.2620 S13: 0.7261 REMARK 3 S21: -0.3077 S22: 0.1274 S23: 0.4358 REMARK 3 S31: -0.4500 S32: -0.1391 S33: -0.0003 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 : B 213 B 454 REMARK 3 ORIGIN FOR THE GROUP (A): 2.4165 53.9394 -18.5801 REMARK 3 T TENSOR REMARK 3 T11: 0.2086 T22: 0.1519 REMARK 3 T33: 0.0849 T12: -0.0271 REMARK 3 T13: -0.0196 T23: 0.0033 REMARK 3 L TENSOR REMARK 3 L11: 1.4827 L22: 2.8430 REMARK 3 L33: 1.8266 L12: 0.3188 REMARK 3 L13: 0.1294 L23: -0.4131 REMARK 3 S TENSOR REMARK 3 S11: 0.0073 S12: 0.2113 S13: -0.2474 REMARK 3 S21: -0.4832 S22: 0.0487 S23: -0.2436 REMARK 3 S31: 0.2747 S32: 0.2416 S33: -0.0560 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 : B 455 B 564 REMARK 3 ORIGIN FOR THE GROUP (A): -27.5896 45.7405 -13.1449 REMARK 3 T TENSOR REMARK 3 T11: 0.4114 T22: 0.4140 REMARK 3 T33: 0.5215 T12: -0.1708 REMARK 3 T13: -0.1246 T23: 0.1382 REMARK 3 L TENSOR REMARK 3 L11: 3.3845 L22: 1.5216 REMARK 3 L33: 0.3162 L12: 1.8694 REMARK 3 L13: -0.5272 L23: 0.0451 REMARK 3 S TENSOR REMARK 3 S11: -0.0481 S12: -0.0984 S13: 0.2233 REMARK 3 S21: 0.1201 S22: -0.1384 S23: 0.4562 REMARK 3 S31: 0.0825 S32: -0.0494 S33: 0.1865 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 : H 1 H 215 REMARK 3 ORIGIN FOR THE GROUP (A): 14.1314 16.1525 7.2439 REMARK 3 T TENSOR REMARK 3 T11: 0.2697 T22: 0.3416 REMARK 3 T33: 0.2542 T12: -0.0196 REMARK 3 T13: 0.0037 T23: 0.1154 REMARK 3 L TENSOR REMARK 3 L11: 0.5383 L22: 3.0625 REMARK 3 L33: 1.7614 L12: -1.0060 REMARK 3 L13: 0.8158 L23: -1.9125 REMARK 3 S TENSOR REMARK 3 S11: 0.2276 S12: 0.1774 S13: -0.0158 REMARK 3 S21: -0.2288 S22: -0.3869 S23: -0.1839 REMARK 3 S31: 0.1784 S32: 0.4709 S33: 0.1592 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 1 L 211 REMARK 3 ORIGIN FOR THE GROUP (A): 8.0357 20.0800 23.7848 REMARK 3 T TENSOR REMARK 3 T11: 0.2632 T22: 0.2692 REMARK 3 T33: 0.2412 T12: -0.0614 REMARK 3 T13: -0.0671 T23: 0.0950 REMARK 3 L TENSOR REMARK 3 L11: 1.1596 L22: 1.5618 REMARK 3 L33: 1.5934 L12: -0.9034 REMARK 3 L13: 0.8713 L23: -1.1307 REMARK 3 S TENSOR REMARK 3 S11: -0.0223 S12: -0.0798 S13: -0.0512 REMARK 3 S21: 0.3284 S22: -0.0193 S23: -0.1078 REMARK 3 S31: -0.1908 S32: 0.1812 S33: 0.0415 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 4K3J COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 19-APR-13. REMARK 100 THE RCSB ID CODE IS RCSB078845. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 11-APR-11 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 6.2 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : ALS REMARK 200 BEAMLINE : 5.0.2 REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.0 REMARK 200 MONOCHROMATOR : SI 111 REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : ADSC QUANTUM 315 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000 REMARK 200 DATA SCALING SOFTWARE : HKL-2000 REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 40382 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.800 REMARK 200 RESOLUTION RANGE LOW (A) : 50.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 98.9 REMARK 200 DATA REDUNDANCY : 4.000 REMARK 200 R MERGE (I) : NULL REMARK 200 R SYM (I) : 0.07400 REMARK 200 FOR THE DATA SET : 15.5600 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.80 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.90 REMARK 200 COMPLETENESS FOR SHELL (%) : 98.0 REMARK 200 DATA REDUNDANCY IN SHELL : 3.80 REMARK 200 R MERGE FOR SHELL (I) : NULL REMARK 200 R SYM FOR SHELL (I) : 0.51300 REMARK 200 FOR SHELL : 1.880 REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT REMARK 200 SOFTWARE USED: PHASES REMARK 200 STARTING MODEL: PDB ENTRY 1SHY REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 58.85 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.99 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1 M SODIUM CACODYLATE PH 6.2, 20% REMARK 280 (W/V) PEG 4000, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 298K 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 64.09550 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 96.11400 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 64.09550 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 96.11400 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, 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 HIS A 722 REMARK 465 HIS A 723 REMARK 465 HIS A 724 REMARK 465 HIS A 725 REMARK 465 HIS A 726 REMARK 465 HIS A 727 REMARK 465 GLU B 302 REMARK 465 LYS B 303 REMARK 465 ARG B 304 REMARK 465 LYS B 305 REMARK 465 LYS B 306 REMARK 465 ARG B 307 REMARK 465 SER B 308 REMARK 465 THR B 309 REMARK 465 LYS B 310 REMARK 465 PHE B 398 REMARK 465 ASN B 399 REMARK 465 ARG B 400 REMARK 465 THR B 401 REMARK 465 LEU B 402 REMARK 465 LEU B 403 REMARK 465 ARG B 404 REMARK 465 ASN B 405 REMARK 465 SER B 406 REMARK 465 SER B 407 REMARK 465 GLY B 408 REMARK 465 CYS B 409 REMARK 465 GLU B 410 REMARK 465 ALA B 411 REMARK 465 ARG B 412 REMARK 465 ARG B 413 REMARK 465 ASP B 414 REMARK 465 GLN B 498 REMARK 465 HIS B 565 REMARK 465 HIS B 566 REMARK 465 HIS B 567 REMARK 465 HIS B 568 REMARK 465 HIS B 569 REMARK 465 HIS B 570 REMARK 465 HIS B 571 REMARK 465 HIS B 572 REMARK 465 CYS H 216 REMARK 465 ASP H 217 REMARK 465 LYS H 218 REMARK 465 GLY L 212 REMARK 465 GLU L 213 REMARK 465 CYS L 214 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 THR B 495 O ASN B 499 1.91 REMARK 500 NH2 ARG A 647 ND1 HIS B 148 1.92 REMARK 500 O GLU A 608 O ILE A 636 2.03 REMARK 500 O CYS B 282 O HOH B 908 2.13 REMARK 500 OD1 ASN B 68 C GLY B 87 2.15 REMARK 500 O ARG H 66 ND2 ASN H 82A 2.18 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 GLU A 559 -57.75 -123.03 REMARK 500 ASP A 578 16.40 53.72 REMARK 500 HIS A 682 -157.61 -93.42 REMARK 500 ASN B 68 -4.17 69.77 REMARK 500 LYS B 104 65.75 -113.20 REMARK 500 THR B 151 36.35 -93.59 REMARK 500 ALA B 152 11.70 -144.38 REMARK 500 GLU B 167 -160.49 -76.85 REMARK 500 ASN B 202 -158.83 -115.37 REMARK 500 SER B 255 143.55 -172.93 REMARK 500 VAL B 378 -123.56 72.27 REMARK 500 LEU B 386 109.87 -57.44 REMARK 500 ASN B 393 49.42 -100.41 REMARK 500 TYR B 416 113.08 -170.46 REMARK 500 HIS B 542 -42.02 -27.36 REMARK 500 GLN B 559 -31.79 -131.24 REMARK 500 PRO H 41 124.38 -39.23 REMARK 500 PRO H 61 -25.96 -37.37 REMARK 500 PRO H 100A -101.28 -73.04 REMARK 500 LEU H 124 77.68 -109.11 REMARK 500 THR H 131 113.23 -39.71 REMARK 500 ASP H 144 74.96 61.22 REMARK 500 THR H 160 -30.35 -138.05 REMARK 500 ALA L 51 -39.17 65.42 REMARK 500 SER L 77 56.50 39.67 REMARK 500 ALA L 84 -175.58 176.85 REMARK 500 GLU L 143 108.84 -58.42 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 A 818 DISTANCE = 7.43 ANGSTROMS REMARK 525 HOH A 822 DISTANCE = 5.99 ANGSTROMS REMARK 525 HOH A 849 DISTANCE = 7.01 ANGSTROMS REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG B 801 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1SHY RELATED DB: PDB