REMARK 2 REMARK 2 RESOLUTION. 2.04 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) : 2.04 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 35.38 REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL REMARK 3 COMPLETENESS FOR RANGE (%) : 87.1 REMARK 3 NUMBER OF REFLECTIONS : 66733 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) : 0.208 REMARK 3 R VALUE (WORKING SET) : 0.206 REMARK 3 FREE R VALUE : 0.244 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.100 REMARK 3 FREE R VALUE TEST SET COUNT : 3578 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) : 2.04 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.09 REMARK 3 REFLECTION IN BIN (WORKING SET) : 2847 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 50.95 REMARK 3 BIN R VALUE (WORKING SET) : 0.2920 REMARK 3 BIN FREE R VALUE SET COUNT : 137 REMARK 3 BIN FREE R VALUE : 0.3020 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 : 229 REMARK 3 SOLVENT ATOMS : 563 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : 25.41 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : 0.44000 REMARK 3 B22 (A**2) : -0.33000 REMARK 3 B33 (A**2) : -0.11000 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): 0.213 REMARK 3 ESU BASED ON FREE R VALUE (A): 0.183 REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.123 REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 8.494 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.934 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.912 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT REMARK 3 BOND LENGTHS REFINED ATOMS (A): 7519 ; 0.009 ; 0.022 REMARK 3 BOND LENGTHS OTHERS (A): NULL ; NULL ; NULL REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 10213 ; 0.997 ; 1.981 REMARK 3 BOND ANGLES OTHERS (DEGREES): NULL ; NULL ; NULL REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 917 ; 5.280 ; 5.000 REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 308 ;33.930 ;25.000 REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 1239 ;14.130 ;15.000 REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 31 ;16.279 ;15.000 REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 1181 ; 0.063 ; 0.200 REMARK 3 GENERAL PLANES REFINED ATOMS (A): 5499 ; 0.003 ; 0.020 REMARK 3 GENERAL PLANES OTHERS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): 2999 ; 0.207 ; 0.300 REMARK 3 NON-BONDED CONTACTS OTHERS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): 5014 ; 0.320 ; 0.500 REMARK 3 NON-BONDED TORSION OTHERS (A): NULL ; NULL ; NULL REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): 981 ; 0.204 ; 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): 57 ; 0.162 ; 0.300 REMARK 3 SYMMETRY VDW OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): 28 ; 0.285 ; 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): 4685 ; 0.390 ; 1.500 REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 7443 ; 0.688 ; 2.000 REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 3163 ; 1.058 ; 3.000 REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 2770 ; 1.803 ; 4.500 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 : 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): 23.7648 -26.5772 79.5426 REMARK 3 T TENSOR REMARK 3 T11: -0.0953 T22: -0.1087 REMARK 3 T33: -0.0543 T12: -0.0435 REMARK 3 T13: -0.0320 T23: -0.0520 REMARK 3 L TENSOR REMARK 3 L11: 2.3943 L22: 7.5556 REMARK 3 L33: 1.4351 L12: -1.6153 REMARK 3 L13: 0.4044 L23: -0.6677 REMARK 3 S TENSOR REMARK 3 S11: 0.0624 S12: 0.1198 S13: -0.4654 REMARK 3 S21: -0.1347 S22: -0.0442 S23: 0.3964 REMARK 3 S31: 0.2343 S32: -0.0006 S33: -0.0182 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): 36.8261 -15.5319 91.1442 REMARK 3 T TENSOR REMARK 3 T11: -0.1193 T22: -0.1964 REMARK 3 T33: -0.1463 T12: -0.0069 REMARK 3 T13: -0.0390 T23: 0.0334 REMARK 3 L TENSOR REMARK 3 L11: 1.7155 L22: 2.8864 REMARK 3 L33: 1.9213 L12: -0.5308 REMARK 3 L13: 0.2722 L23: -0.1928 REMARK 3 S TENSOR REMARK 3 S11: -0.0447 S12: -0.1348 S13: -0.0942 REMARK 3 S21: 0.3175 S22: 0.0387 S23: -0.2942 REMARK 3 S31: 0.0576 S32: 0.2081 S33: 0.0060 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): 44.1511 -7.7018 67.8974 REMARK 3 T TENSOR REMARK 3 T11: 0.0317 T22: -0.1224 REMARK 3 T33: -0.0338 T12: 0.0187 REMARK 3 T13: 0.1141 T23: 0.0196 REMARK 3 L TENSOR REMARK 3 L11: 6.6481 L22: 1.6146 REMARK 3 L33: 2.2498 L12: 1.8815 REMARK 3 L13: -2.2413 L23: -1.5440 REMARK 3 S TENSOR REMARK 3 S11: 0.0026 S12: 0.2918 S13: -0.2421 REMARK 3 S21: -0.4667 S22: -0.0402 S23: -0.4449 REMARK 3 S31: 0.0471 S32: 0.0610 S33: 0.0376 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): 61.5087 17.2546 56.1982 REMARK 3 T TENSOR REMARK 3 T11: -0.0769 T22: -0.0250 REMARK 3 T33: -0.1300 T12: -0.0178 REMARK 3 T13: 0.0508 T23: 0.0104 REMARK 3 L TENSOR REMARK 3 L11: 3.5586 L22: 7.4813 REMARK 3 L33: 3.2916 L12: 3.0309 REMARK 3 L13: -0.5843 L23: -2.2150 REMARK 3 S TENSOR REMARK 3 S11: -0.2270 S12: -0.2465 S13: -0.3710 REMARK 3 S21: 0.1697 S22: -0.0245 S23: 0.0810 REMARK 3 S31: 0.2958 S32: -0.2296 S33: 0.2515 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): 3.0334 22.5786 90.6978 REMARK 3 T TENSOR REMARK 3 T11: -0.1583 T22: -0.1156 REMARK 3 T33: -0.2184 T12: 0.0100 REMARK 3 T13: 0.0098 T23: -0.0009 REMARK 3 L TENSOR REMARK 3 L11: 1.7836 L22: 4.3713 REMARK 3 L33: 1.8581 L12: -1.8448 REMARK 3 L13: -0.5814 L23: 0.8745 REMARK 3 S TENSOR REMARK 3 S11: -0.0834 S12: -0.2353 S13: -0.0760 REMARK 3 S21: 0.2708 S22: -0.0327 S23: 0.2434 REMARK 3 S31: 0.0907 S32: -0.1801 S33: 0.1161 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): -11.9986 50.1991 73.6418 REMARK 3 T TENSOR REMARK 3 T11: -0.0929 T22: -0.0462 REMARK 3 T33: 0.0137 T12: 0.0835 REMARK 3 T13: -0.0882 T23: -0.0606 REMARK 3 L TENSOR REMARK 3 L11: 1.5147 L22: 2.2258 REMARK 3 L33: 8.0102 L12: -0.6958 REMARK 3 L13: 0.1467 L23: -0.9393 REMARK 3 S TENSOR REMARK 3 S11: 0.1182 S12: 0.1816 S13: 0.2558 REMARK 3 S21: -0.2853 S22: -0.0013 S23: 0.3631 REMARK 3 S31: -0.4297 S32: -0.7693 S33: -0.1169 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): 15.2145 18.4818 73.3785 REMARK 3 T TENSOR REMARK 3 T11: -0.1544 T22: -0.2001 REMARK 3 T33: -0.2209 T12: 0.0177 REMARK 3 T13: 0.0093 T23: -0.0032 REMARK 3 L TENSOR REMARK 3 L11: 1.2003 L22: 2.7559 REMARK 3 L33: 3.3774 L12: -1.2905 REMARK 3 L13: 1.3611 L23: -1.8443 REMARK 3 S TENSOR REMARK 3 S11: 0.0653 S12: 0.0483 S13: -0.0451 REMARK 3 S21: -0.1577 S22: -0.1174 S23: -0.1326 REMARK 3 S31: 0.1957 S32: 0.1594 S33: 0.0521 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): 4.2641 51.7949 69.6117 REMARK 3 T TENSOR REMARK 3 T11: -0.0311 T22: -0.1565 REMARK 3 T33: -0.0135 T12: -0.0196 REMARK 3 T13: -0.0198 T23: -0.0378 REMARK 3 L TENSOR REMARK 3 L11: 2.4570 L22: 4.6161 REMARK 3 L33: 4.7634 L12: 0.7078 REMARK 3 L13: 0.9353 L23: 3.2101 REMARK 3 S TENSOR REMARK 3 S11: 0.0025 S12: -0.0354 S13: 0.6379 REMARK 3 S21: -0.4289 S22: 0.0852 S23: -0.0201 REMARK 3 S31: -0.6894 S32: 0.2431 S33: -0.0877 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 2NXZ 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 RCSB040441. 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-2000 REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 74195 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.040 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 (%) : 92.2 REMARK 200 DATA REDUNDANCY : 4.500 REMARK 200 R MERGE (I) : 0.11400 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 5.7000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.04 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.12 REMARK 200 COMPLETENESS FOR SHELL (%) : 68.2 REMARK 200 DATA REDUNDANCY IN SHELL : 2.10 REMARK 200 R MERGE FOR SHELL (I) : 0.50500 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 1G9C REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 59.38 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.03 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 7.5% PEG 4000, 8.5% 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 98.84250 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 98.84250 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 NE2 GLN B 1148 O HOH B 195 2.04 REMARK 500 O HOH C 215 O HOH D 560 2.11 REMARK 500 NE2 GLN D 3065 O HOH D 36 2.11 REMARK 500 O SER B 1104 O HOH B 545 2.16 REMARK 500 ND2 ASN A 241 C2 NAG A 741 2.17 REMARK 500 O1' SUC D 4000 O HOH D 470 2.18 REMARK 500 OG SER D 3203 OH TYR D 3209 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 4133 O HOH A 4133 4556 1.55 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 LYS C2192 CG LYS C2192 CD 0.313 REMARK 500 LYS C2192 CD LYS C2192 CE 0.167 REMARK 500 LYS C2192 CE LYS C2192 NZ 0.452 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 CYS D3096 CA - CB - SG ANGL. DEV. = 6.9 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 LEU A 116 78.06 -118.98 REMARK 500 CYS A 126 50.75 -119.02 REMARK 500 THR A 232 73.20 -118.36 REMARK 500 GLN A 258 -60.84 75.35 REMARK 500 GLU A 268 -98.52 -116.08 REMARK 500 ASN A 392 63.83 -158.25 REMARK 500 ASN A 397 -81.92 -89.46 REMARK 500 SER A 398 -133.16 -83.39 REMARK 500 ASN A 462 23.46 -66.49 REMARK 500 GLU A 464 81.74 -60.47 REMARK 500 LEU B1037 146.78 -177.83 REMARK 500 PRO B1048 40.20 -81.86 REMARK 500 SER B1057 -160.06 -115.56 REMARK 500 GLU B1087 57.61 38.98 REMARK 500 GLN B1165 -35.54 77.77 REMARK 500 SER C2030 -120.17 48.19 REMARK 500 ALA C2051 -32.06 74.80 REMARK 500 SER C2077 97.95 -160.16 REMARK 500 ALA C2084 -175.87 -171.86 REMARK 500 LYS C2192 -72.02 -97.97 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 B 448 DISTANCE = 6.56 ANGSTROMS REMARK 525 HOH D 441 DISTANCE = 5.21 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: 2NY0 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