REMARK 2 REMARK 2 RESOLUTION. 2.80 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) : 2.80 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 42.37 REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL REMARK 3 COMPLETENESS FOR RANGE (%) : 78.8 REMARK 3 NUMBER OF REFLECTIONS : 23560 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) : 0.196 REMARK 3 R VALUE (WORKING SET) : 0.192 REMARK 3 FREE R VALUE : 0.276 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 4.800 REMARK 3 FREE R VALUE TEST SET COUNT : 1188 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) : 633 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 29.44 REMARK 3 BIN R VALUE (WORKING SET) : 0.3300 REMARK 3 BIN FREE R VALUE SET COUNT : 33 REMARK 3 BIN FREE R VALUE : 0.5250 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 7082 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 135 REMARK 3 SOLVENT ATOMS : 115 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : 51.50 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : -4.30000 REMARK 3 B22 (A**2) : 2.12000 REMARK 3 B33 (A**2) : 2.18000 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): NULL REMARK 3 ESU BASED ON FREE R VALUE (A): 0.473 REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.348 REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 37.982 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.931 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.857 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT REMARK 3 BOND LENGTHS REFINED ATOMS (A): 7386 ; 0.008 ; 0.022 REMARK 3 BOND LENGTHS OTHERS (A): NULL ; NULL ; NULL REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 10041 ; 1.032 ; 1.970 REMARK 3 BOND ANGLES OTHERS (DEGREES): NULL ; NULL ; NULL REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 915 ; 5.283 ; 5.000 REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 304 ;32.956 ;25.000 REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 1227 ;16.702 ;15.000 REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 31 ;14.507 ;15.000 REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 1154 ; 0.079 ; 0.200 REMARK 3 GENERAL PLANES REFINED ATOMS (A): 5443 ; 0.009 ; 0.020 REMARK 3 GENERAL PLANES OTHERS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): 3404 ; 0.302 ; 0.300 REMARK 3 NON-BONDED CONTACTS OTHERS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): 4998 ; 0.341 ; 0.500 REMARK 3 NON-BONDED TORSION OTHERS (A): NULL ; NULL ; NULL REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): 542 ; 0.278 ; 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): 61 ; 0.310 ; 0.300 REMARK 3 SYMMETRY VDW OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): 9 ; 0.258 ; 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): 4631 ; 1.336 ; 2.000 REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 7414 ; 2.281 ; 3.000 REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 3041 ; 1.245 ; 2.000 REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 2627 ; 1.962 ; 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): 23.7910 -26.7450 79.0320 REMARK 3 T TENSOR REMARK 3 T11: 0.3702 T22: -0.1753 REMARK 3 T33: -0.1548 T12: -0.0685 REMARK 3 T13: -0.0510 T23: -0.0273 REMARK 3 L TENSOR REMARK 3 L11: 2.5635 L22: 8.6955 REMARK 3 L33: 2.0947 L12: -1.8518 REMARK 3 L13: 0.0186 L23: -0.4918 REMARK 3 S TENSOR REMARK 3 S11: -0.0067 S12: 0.1423 S13: -0.3960 REMARK 3 S21: -0.2724 S22: 0.0794 S23: -0.0061 REMARK 3 S31: 0.4171 S32: 0.0304 S33: -0.0727 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): 37.0390 -15.5880 90.4440 REMARK 3 T TENSOR REMARK 3 T11: 0.1346 T22: -0.3418 REMARK 3 T33: -0.2783 T12: 0.0164 REMARK 3 T13: -0.0079 T23: 0.0539 REMARK 3 L TENSOR REMARK 3 L11: 1.9680 L22: 3.6186 REMARK 3 L33: 2.5389 L12: -1.0081 REMARK 3 L13: 0.5901 L23: -0.1884 REMARK 3 S TENSOR REMARK 3 S11: 0.0148 S12: 0.0295 S13: -0.1068 REMARK 3 S21: 0.0868 S22: -0.0369 S23: -0.2672 REMARK 3 S31: 0.1404 S32: 0.1709 S33: 0.0220 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): 44.3870 -8.2030 67.2310 REMARK 3 T TENSOR REMARK 3 T11: 0.4624 T22: -0.1427 REMARK 3 T33: -0.2038 T12: 0.0484 REMARK 3 T13: 0.1474 T23: 0.0190 REMARK 3 L TENSOR REMARK 3 L11: 6.6338 L22: 2.5608 REMARK 3 L33: 4.3767 L12: 2.0500 REMARK 3 L13: -3.6656 L23: -1.6789 REMARK 3 S TENSOR REMARK 3 S11: -0.1741 S12: 0.4277 S13: -0.2552 REMARK 3 S21: -0.2855 S22: -0.0412 S23: -0.2985 REMARK 3 S31: 0.1817 S32: -0.2540 S33: 0.2153 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): 61.8870 16.6860 55.6350 REMARK 3 T TENSOR REMARK 3 T11: 0.2840 T22: -0.1017 REMARK 3 T33: -0.3733 T12: -0.0137 REMARK 3 T13: 0.0458 T23: 0.0123 REMARK 3 L TENSOR REMARK 3 L11: 4.4044 L22: 10.4140 REMARK 3 L33: 3.9717 L12: 3.7139 REMARK 3 L13: -1.4237 L23: -2.4654 REMARK 3 S TENSOR REMARK 3 S11: -0.1987 S12: -0.3243 S13: -0.1210 REMARK 3 S21: -0.0424 S22: -0.0182 S23: -0.0425 REMARK 3 S31: 0.4039 S32: -0.2077 S33: 0.2169 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): 3.2190 22.1870 90.0330 REMARK 3 T TENSOR REMARK 3 T11: 0.1380 T22: -0.3360 REMARK 3 T33: -0.3571 T12: 0.0161 REMARK 3 T13: 0.0023 T23: 0.0046 REMARK 3 L TENSOR REMARK 3 L11: 1.2721 L22: 5.2204 REMARK 3 L33: 1.8084 L12: -1.0253 REMARK 3 L13: 0.1900 L23: 0.9369 REMARK 3 S TENSOR REMARK 3 S11: -0.0498 S12: -0.1608 S13: -0.0551 REMARK 3 S21: 0.2499 S22: -0.0658 S23: 0.1466 REMARK 3 S31: 0.1053 S32: -0.1359 S33: 0.1156 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): -12.2210 49.4650 72.8790 REMARK 3 T TENSOR REMARK 3 T11: 0.3950 T22: -0.0729 REMARK 3 T33: -0.0965 T12: 0.2958 REMARK 3 T13: -0.0853 T23: -0.0626 REMARK 3 L TENSOR REMARK 3 L11: 1.1978 L22: 2.0482 REMARK 3 L33: 9.3629 L12: -1.0698 REMARK 3 L13: 0.5631 L23: -0.7155 REMARK 3 S TENSOR REMARK 3 S11: 0.0914 S12: 0.2629 S13: 0.2323 REMARK 3 S21: -0.1870 S22: -0.2605 S23: 0.2873 REMARK 3 S31: -1.1689 S32: -0.9981 S33: 0.1691 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): 15.4210 18.3020 72.7170 REMARK 3 T TENSOR REMARK 3 T11: 0.0694 T22: -0.4056 REMARK 3 T33: -0.3654 T12: 0.0076 REMARK 3 T13: 0.0282 T23: -0.0084 REMARK 3 L TENSOR REMARK 3 L11: 1.4184 L22: 3.6932 REMARK 3 L33: 4.3373 L12: -1.3806 REMARK 3 L13: 0.7357 L23: -1.7795 REMARK 3 S TENSOR REMARK 3 S11: 0.1411 S12: 0.0711 S13: -0.0084 REMARK 3 S21: -0.1985 S22: -0.1690 S23: -0.1753 REMARK 3 S31: 0.2879 S32: 0.1945 S33: 0.0278 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): 3.9920 51.2570 68.8430 REMARK 3 T TENSOR REMARK 3 T11: 0.4402 T22: -0.3240 REMARK 3 T33: -0.2440 T12: -0.0670 REMARK 3 T13: 0.0076 T23: -0.0021 REMARK 3 L TENSOR REMARK 3 L11: 3.4945 L22: 5.7874 REMARK 3 L33: 7.6572 L12: -0.6196 REMARK 3 L13: 0.5564 L23: 3.0704 REMARK 3 S TENSOR REMARK 3 S11: -0.0073 S12: 0.0431 S13: 0.5806 REMARK 3 S21: -0.3448 S22: 0.2650 S23: -0.4190 REMARK 3 S31: -1.2826 S32: 0.2644 S33: -0.2577 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 2NY6 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 RCSB040448. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 18-APR-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-2000 REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 28525 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.800 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 (%) : 92.5 REMARK 200 DATA REDUNDANCY : 3.400 REMARK 200 R MERGE (I) : 0.15100 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 4.8000 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 (%) : 65.0 REMARK 200 DATA REDUNDANCY IN SHELL : 2.60 REMARK 200 R MERGE FOR SHELL (I) : 0.58100 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 (%): 58.75 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.98 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 8.3% PEG 8000, 7.4% 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 98.03900 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 98.03900 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 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 N CYS A 275 O HOH A 985 1.74 REMARK 500 CD PRO B 1121 O HOH B 17 1.78 REMARK 500 OD1 ASP D 3027 OH TYR D 3032 1.86 REMARK 500 N GLY A 379 O HOH A 956 1.94 REMARK 500 NE2 GLN A 422 O HOH A 967 1.95 REMARK 500 CG PRO B 1121 O HOH B 17 1.95 REMARK 500 O LEU C 2127 O HOH C 85 1.96 REMARK 500 N SER D 3201 O HOH D 105 1.96 REMARK 500 NE ARG C 2054 O HOH C 58 1.98 REMARK 500 OG SER D 3203 OH TYR D 3209 2.02 REMARK 500 O ALA D 3140 O HOH D 130 2.02 REMARK 500 O LEU C 2183 O HOH C 41 2.08 REMARK 500 ND2 ASN A 262 C2 NAG A 762 2.11 REMARK 500 O TYR C 2188 OH TYR C 2194 2.12 REMARK 500 O VAL B 1086 N ASP B 1088 2.13 REMARK 500 O THR D 3150 O HOH D 39 2.13 REMARK 500 CB LYS A 117 O HOH A 978 2.14 REMARK 500 NH2 ARG C 2144 O HOH C 84 2.14 REMARK 500 O ASP D 3090 OH TYR D 3094 2.15 REMARK 500 N ARG C 2061 O HOH C 73 2.16 REMARK 500 NH1 ARG C 2045 O HOH C 67 2.17 REMARK 500 OE2 GLU D 3108 O HOH D 120 2.17 REMARK 500 O ASN C 2093 O HOH C 86 2.18 REMARK 500 CG ASN A 386 C1 NAG A 886 2.19 REMARK 500 N SER D 3130 O HOH D 25 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 GLU D3227 CB GLU D3227 CG 0.150 REMARK 500 GLU D3227 CG GLU D3227 CD 0.193 REMARK 500 GLU D3227 CD GLU D3227 OE1 0.148 REMARK 500 GLU D3227 CD GLU D3227 OE2 0.075 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 84 114.05 -172.46 REMARK 500 CYS A 126 -157.36 -115.87 REMARK 500 VAL A 127 -87.65 45.81 REMARK 500 ALA A 129 -98.31 79.89 REMARK 500 SER A 195 -165.00 -61.72 REMARK 500 ASN A 197 101.98 -43.05 REMARK 500 ALA A 221 124.76 -39.02 REMARK 500 GLN A 246 -72.97 -52.12 REMARK 500 GLN A 258 -56.64 60.04 REMARK 500 GLU A 268 -83.87 -137.35 REMARK 500 ASN A 276 87.90 155.04 REMARK 500 ASN A 339 -36.24 -39.05 REMARK 500 CYS A 378 128.35 -178.58 REMARK 500 ASN A 386 98.34 -61.86 REMARK 500 ARG A 419 129.00 -170.60 REMARK 500 CYS A 428 -73.90 -59.76 REMARK 500 SER A 461 92.15 168.15 REMARK 500 ASN A 462 -0.36 -51.35 REMARK 500 ASP A 474 77.79 -106.15 REMARK 500 MET A 475 -23.49 -31.75 REMARK 500 LYS B1022 -107.81 -71.84 REMARK 500 SER B1023 75.35 159.29 REMARK 500 ILE B1024 -166.42 -108.21 REMARK 500 LEU B1037 140.84 -175.81 REMARK 500 PRO B1048 38.57 -69.34 REMARK 500 ASN B1052 -81.72 -10.90 REMARK 500 ASP B1056 152.68 176.68 REMARK 500 PHE B1067 63.82 -107.27 REMARK 500 GLU B1087 18.33 36.91 REMARK 500 ASP B1088 -23.91 83.17 REMARK 500 LYS B1136 127.76 -32.97 REMARK 500 ALA B1178 -155.93 -73.13 REMARK 500 PHE B1179 177.71 172.76 REMARK 500 GLN B1180 -145.76 -88.39 REMARK 500 GLU C2027 160.14 178.54 REMARK 500 SER C2030 -122.00 41.15 REMARK 500 PRO C2040 111.43 -34.41 REMARK 500 PRO C2044 170.39 -59.24 REMARK 500 LEU C2047 -61.87 -106.26 REMARK 500 ALA C2051 -34.05 84.13 REMARK 500 SER C2052 19.88 -153.58 REMARK 500 ARG C2061 -6.19 -58.92 REMARK 500 ALA C2084 -163.38 -167.86 REMARK 500 TYR C2091 53.22 -145.34 REMARK 500 PRO C2095 163.50 -48.45 REMARK 500 ASN C2140 71.62 43.23 REMARK 500 GLU C2167 -179.01 -59.14 REMARK 500 TYR C2188 -80.53 -36.17 REMARK 500 ARG C2213 99.18 -62.71 REMARK 500 CYS D3022 93.67 -165.58 REMARK 500 REMARK 500 THIS ENTRY HAS 61 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL 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: 2NY5 RELATED DB: PDB REMARK 900 RELATED ID: 2NY7 RELATED DB: PDB