REMARK 2 REMARK 2 RESOLUTION. 2.50 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) : 2.50 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 48.97 REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL REMARK 3 COMPLETENESS FOR RANGE (%) : 81.6 REMARK 3 NUMBER OF REFLECTIONS : 34804 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) : 0.201 REMARK 3 R VALUE (WORKING SET) : 0.198 REMARK 3 FREE R VALUE : 0.255 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.000 REMARK 3 FREE R VALUE TEST SET COUNT : 1828 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) : 2.50 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.56 REMARK 3 REFLECTION IN BIN (WORKING SET) : 1160 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 37.33 REMARK 3 BIN R VALUE (WORKING SET) : 0.3200 REMARK 3 BIN FREE R VALUE SET COUNT : 61 REMARK 3 BIN FREE R VALUE : 0.3910 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 7078 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 149 REMARK 3 SOLVENT ATOMS : 320 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : 39.92 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : -0.07000 REMARK 3 B22 (A**2) : 0.03000 REMARK 3 B33 (A**2) : 0.04000 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): 0.689 REMARK 3 ESU BASED ON FREE R VALUE (A): 0.323 REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.221 REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 19.497 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.934 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.895 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT REMARK 3 BOND LENGTHS REFINED ATOMS (A): 7397 ; 0.006 ; 0.022 REMARK 3 BOND LENGTHS OTHERS (A): NULL ; NULL ; NULL REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 10056 ; 0.883 ; 1.972 REMARK 3 BOND ANGLES OTHERS (DEGREES): NULL ; NULL ; NULL REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 914 ; 4.683 ; 5.000 REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 304 ;33.282 ;25.000 REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 1228 ;14.854 ;15.000 REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 31 ;16.074 ;15.000 REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 1157 ; 0.056 ; 0.200 REMARK 3 GENERAL PLANES REFINED ATOMS (A): 5447 ; 0.002 ; 0.020 REMARK 3 GENERAL PLANES OTHERS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): 2915 ; 0.220 ; 0.300 REMARK 3 NON-BONDED CONTACTS OTHERS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): 4963 ; 0.323 ; 0.500 REMARK 3 NON-BONDED TORSION OTHERS (A): NULL ; NULL ; NULL REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): 637 ; 0.246 ; 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): 51 ; 0.176 ; 0.300 REMARK 3 SYMMETRY VDW OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): 18 ; 0.208 ; 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): 4660 ; 0.458 ; 2.000 REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 7407 ; 0.799 ; 3.000 REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 3059 ; 0.377 ; 2.000 REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 2649 ; 0.612 ; 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 : G 83 G 255 REMARK 3 RESIDUE RANGE : G 734 G 734 REMARK 3 ORIGIN FOR THE GROUP (A): 23.6396 -26.2731 79.4992 REMARK 3 T TENSOR REMARK 3 T11: 0.1666 T22: -0.0153 REMARK 3 T33: 0.0684 T12: -0.1052 REMARK 3 T13: -0.0082 T23: -0.0793 REMARK 3 L TENSOR REMARK 3 L11: 2.4556 L22: 8.8564 REMARK 3 L33: 2.1678 L12: -2.0806 REMARK 3 L13: 0.6368 L23: -1.0290 REMARK 3 S TENSOR REMARK 3 S11: 0.0587 S12: 0.1403 S13: -0.5968 REMARK 3 S21: -0.2547 S22: -0.0457 S23: 0.2230 REMARK 3 S31: 0.5253 S32: 0.0754 S33: -0.0130 REMARK 3 REMARK 3 TLS GROUP : 2 REMARK 3 NUMBER OF COMPONENTS GROUP : 2 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : G 256 G 491 REMARK 3 RESIDUE RANGE : G 762 G 948 REMARK 3 ORIGIN FOR THE GROUP (A): 36.6045 -17.2314 90.4230 REMARK 3 T TENSOR REMARK 3 T11: -0.1271 T22: -0.1957 REMARK 3 T33: -0.1176 T12: -0.0123 REMARK 3 T13: 0.0085 T23: 0.0630 REMARK 3 L TENSOR REMARK 3 L11: 2.5344 L22: 3.2983 REMARK 3 L33: 2.7106 L12: -0.8554 REMARK 3 L13: 0.2192 L23: -0.1737 REMARK 3 S TENSOR REMARK 3 S11: 0.0124 S12: -0.1185 S13: -0.2250 REMARK 3 S21: 0.0780 S22: -0.0115 S23: -0.2671 REMARK 3 S31: 0.1777 S32: 0.2653 S33: -0.0010 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 : C 1001 C 1097 REMARK 3 ORIGIN FOR THE GROUP (A): 44.9125 -8.0824 67.7164 REMARK 3 T TENSOR REMARK 3 T11: 0.0946 T22: -0.0611 REMARK 3 T33: -0.0529 T12: 0.0218 REMARK 3 T13: 0.1311 T23: 0.0675 REMARK 3 L TENSOR REMARK 3 L11: 8.3946 L22: 2.8758 REMARK 3 L33: 3.6711 L12: 2.8872 REMARK 3 L13: -3.3804 L23: -1.8180 REMARK 3 S TENSOR REMARK 3 S11: -0.1275 S12: 0.5365 S13: -0.3981 REMARK 3 S21: -0.4348 S22: -0.0132 S23: -0.3588 REMARK 3 S31: 0.2195 S32: 0.0676 S33: 0.1407 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 : C 1098 C 1181 REMARK 3 ORIGIN FOR THE GROUP (A): 62.7099 16.7628 56.0303 REMARK 3 T TENSOR REMARK 3 T11: -0.0629 T22: 0.0378 REMARK 3 T33: -0.1661 T12: -0.0079 REMARK 3 T13: 0.0709 T23: 0.0074 REMARK 3 L TENSOR REMARK 3 L11: 4.3141 L22: 10.0038 REMARK 3 L33: 3.9798 L12: 2.9471 REMARK 3 L13: -0.2523 L23: -2.8882 REMARK 3 S TENSOR REMARK 3 S11: -0.1401 S12: -0.4603 S13: -0.2967 REMARK 3 S21: 0.1072 S22: -0.0718 S23: 0.0931 REMARK 3 S31: 0.3904 S32: -0.2629 S33: 0.2119 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 : L 2001 L 2110 REMARK 3 ORIGIN FOR THE GROUP (A): 3.3181 22.3582 90.6235 REMARK 3 T TENSOR REMARK 3 T11: -0.1892 T22: -0.1214 REMARK 3 T33: -0.2433 T12: -0.0196 REMARK 3 T13: 0.0178 T23: -0.0166 REMARK 3 L TENSOR REMARK 3 L11: 1.9461 L22: 5.9748 REMARK 3 L33: 2.4561 L12: -1.7577 REMARK 3 L13: -0.2872 L23: 1.2469 REMARK 3 S TENSOR REMARK 3 S11: -0.0304 S12: -0.2701 S13: -0.1188 REMARK 3 S21: 0.3083 S22: -0.1329 S23: 0.2456 REMARK 3 S31: -0.0446 S32: -0.2194 S33: 0.1633 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 : L 2111 L 2214 REMARK 3 ORIGIN FOR THE GROUP (A): -12.2378 49.8006 73.4048 REMARK 3 T TENSOR REMARK 3 T11: 0.1039 T22: 0.1907 REMARK 3 T33: 0.0524 T12: 0.3248 REMARK 3 T13: -0.1199 T23: -0.1110 REMARK 3 L TENSOR REMARK 3 L11: 1.2972 L22: 2.3406 REMARK 3 L33: 12.1045 L12: -1.1625 REMARK 3 L13: 0.7742 L23: -1.2837 REMARK 3 S TENSOR REMARK 3 S11: 0.0367 S12: 0.2990 S13: 0.4360 REMARK 3 S21: -0.3752 S22: -0.3061 S23: 0.3628 REMARK 3 S31: -1.2748 S32: -1.3139 S33: 0.2694 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 3001 H 3128 REMARK 3 ORIGIN FOR THE GROUP (A): 15.4856 18.3657 73.0787 REMARK 3 T TENSOR REMARK 3 T11: -0.2161 T22: -0.2119 REMARK 3 T33: -0.2112 T12: 0.0299 REMARK 3 T13: 0.0068 T23: -0.0133 REMARK 3 L TENSOR REMARK 3 L11: 0.9632 L22: 3.4250 REMARK 3 L33: 4.4187 L12: -1.3107 REMARK 3 L13: 1.0383 L23: -2.2175 REMARK 3 S TENSOR REMARK 3 S11: 0.0228 S12: 0.0484 S13: -0.0323 REMARK 3 S21: -0.1728 S22: -0.0848 S23: -0.1481 REMARK 3 S31: 0.1658 S32: 0.0971 S33: 0.0620 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 : H 3129 H 3228 REMARK 3 ORIGIN FOR THE GROUP (A): 4.3310 51.5849 69.3519 REMARK 3 T TENSOR REMARK 3 T11: 0.2552 T22: -0.1451 REMARK 3 T33: -0.0352 T12: -0.0284 REMARK 3 T13: -0.0364 T23: -0.0440 REMARK 3 L TENSOR REMARK 3 L11: 2.4663 L22: 7.3557 REMARK 3 L33: 7.4103 L12: 0.2137 REMARK 3 L13: 0.4860 L23: 4.5786 REMARK 3 S TENSOR REMARK 3 S11: -0.0889 S12: -0.0888 S13: 0.6060 REMARK 3 S21: -0.5170 S22: 0.3061 S23: -0.1831 REMARK 3 S31: -1.6062 S32: 0.3766 S33: -0.2172 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 2NY5 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 RCSB040447. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 13-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) : 0.9794 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 : 37534 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.500 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 (%) : 84.9 REMARK 200 DATA REDUNDANCY : 3.900 REMARK 200 R MERGE (I) : 0.16300 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 9.2000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.50 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.59 REMARK 200 COMPLETENESS FOR SHELL (%) : 62.9 REMARK 200 DATA REDUNDANCY IN SHELL : 2.70 REMARK 200 R MERGE FOR SHELL (I) : 0.47800 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 (%): 59.83 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.06 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 9.2% PEG 4000, 9.5% 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 98.66700 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 98.66700 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: G, C, L, H 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 G 398 REMARK 465 THR G 399 REMARK 465 TRP G 400 REMARK 465 SER G 401 REMARK 465 THR G 402 REMARK 465 GLU G 403 REMARK 465 GLY G 404 REMARK 465 SER G 405 REMARK 465 ASN G 406 REMARK 465 ASN G 407 REMARK 465 THR G 408 REMARK 465 GLU G 409 REMARK 465 GLU G 492 REMARK 465 MET C 1000 REMARK 465 ALA C 1182 REMARK 465 SER C 1183 REMARK 465 SER H 3142 REMARK 465 SER H 3143 REMARK 465 LYS H 3144 REMARK 465 SER H 3145 REMARK 465 THR H 3146 REMARK 465 SER H 3147 REMARK 465 GLY H 3148 REMARK 465 LYS H 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 GLY H 3154 O HOH H 59 1.62 REMARK 500 OH TYR L 2091 O HOH L 195 1.74 REMARK 500 O GLY G 451 O HOH G 1001 1.87 REMARK 500 N GLY L 2050 O HOH L 195 1.91 REMARK 500 O HOH G 1017 O HOH G 1036 1.96 REMARK 500 O LYS L 2209 O HOH L 107 1.97 REMARK 500 O SER H 3135 O HOH H 105 1.98 REMARK 500 OG1 THR G 248 O HOH G 965 2.03 REMARK 500 O LYS G 357 O HOH G 963 2.05 REMARK 500 ND2 ASN G 234 C2 NAG G 734 2.10 REMARK 500 OD2 ASP H 3090 O HOH H 202 2.10 REMARK 500 N GLU G 83 O HOH G 1027 2.11 REMARK 500 NE2 GLN C 1148 O HOH C 76 2.12 REMARK 500 N LYS H 3158 O HOH H 105 2.13 REMARK 500 SG CYS L 2023 O HOH L 91 2.17 REMARK 500 SD MET G 426 O HOH G 1006 2.17 REMARK 500 ND2 ASN G 289 C2 NAG G 789 2.18 REMARK 500 ND2 ASN G 448 C2 NAG G 948 2.19 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 GLY L2214 CA GLY L2214 C 0.107 REMARK 500 GLY L2214 C GLY L2214 O 0.191 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 CYS G 126 53.59 -115.43 REMARK 500 PRO G 212 124.74 -38.54 REMARK 500 GLN G 258 -50.00 62.75 REMARK 500 GLU G 268 -85.50 -135.32 REMARK 500 ASN G 276 91.55 -177.43 REMARK 500 ASN G 392 66.30 -160.12 REMARK 500 GLN G 442 57.46 -140.70 REMARK 500 ASN G 460 107.04 -56.57 REMARK 500 LEU C1037 144.35 -173.46 REMARK 500 PRO C1048 49.86 -84.75 REMARK 500 ASN C1052 -56.24 -21.65 REMARK 500 SER C1057 -165.45 -128.56 REMARK 500 ASP C1080 -175.88 -173.81 REMARK 500 GLU C1087 47.79 32.02 REMARK 500 ASP C1088 65.44 61.02 REMARK 500 GLN C1089 140.71 -177.35 REMARK 500 SER C1124 117.34 176.98 REMARK 500 GLN C1165 -2.27 69.38 REMARK 500 SER L2030 -119.20 55.84 REMARK 500 ALA L2051 -39.59 80.76 REMARK 500 SER L2052 13.36 -143.44 REMARK 500 SER L2077 87.68 -162.01 REMARK 500 ALA L2084 -165.94 -162.49 REMARK 500 TYR L2091 47.39 -142.35 REMARK 500 ASN L2140 70.39 46.45 REMARK 500 LYS L2192 -66.18 -101.57 REMARK 500 GLN H3065 125.70 -31.44 REMARK 500 LEU H3139 68.08 -112.02 REMARK 500 ASP H3159 60.33 70.28 REMARK 500 THR H3206 -53.50 -122.89 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 G1047 DISTANCE = 5.07 ANGSTROMS REMARK 525 HOH H 160 DISTANCE = 5.13 ANGSTROMS REMARK 525 HOH L 221 DISTANCE = 5.38 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: 2NY2 RELATED DB: PDB REMARK 900 RELATED ID: 2NY3 RELATED DB: PDB REMARK 900 RELATED ID: 2NY4 RELATED DB: PDB REMARK 900 RELATED ID: 2NY6 RELATED DB: PDB REMARK 900 RELATED ID: 2NY7 RELATED DB: PDB