REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 2.10 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) : 2.10 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 50.00 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 REMARK 3 COMPLETENESS FOR RANGE (%) : 85.7 REMARK 3 NUMBER OF REFLECTIONS : 58014 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) : 0.241 REMARK 3 R VALUE (WORKING SET) : 0.240 REMARK 3 FREE R VALUE : 0.298 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 2.300 REMARK 3 FREE R VALUE TEST SET COUNT : 1395 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) : 2.10 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.15 REMARK 3 REFLECTION IN BIN (WORKING SET) : 4323 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 86.88 REMARK 3 BIN R VALUE (WORKING SET) : 0.2990 REMARK 3 BIN FREE R VALUE SET COUNT : 99 REMARK 3 BIN FREE R VALUE : 0.3750 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 6884 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 0 REMARK 3 SOLVENT ATOMS : 187 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : 37.16 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : 0.78000 REMARK 3 B22 (A**2) : 0.95000 REMARK 3 B33 (A**2) : -1.60000 REMARK 3 B12 (A**2) : 0.00000 REMARK 3 B13 (A**2) : 0.31000 REMARK 3 B23 (A**2) : 0.00000 REMARK 3 REMARK 3 ESTIMATED OVERALL COORDINATE ERROR. REMARK 3 ESU BASED ON R VALUE (A): 0.261 REMARK 3 ESU BASED ON FREE R VALUE (A): 0.232 REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.173 REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 13.520 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.931 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): 7056 ; 0.017 ; 0.022 REMARK 3 BOND LENGTHS OTHERS (A): NULL ; NULL ; NULL REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 9622 ; 1.637 ; 1.953 REMARK 3 BOND ANGLES OTHERS (DEGREES): NULL ; NULL ; NULL REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 914 ; 7.267 ; 5.000 REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 252 ;36.686 ;24.048 REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 1088 ;17.885 ;15.000 REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 26 ;21.999 ;15.000 REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 1094 ; 0.109 ; 0.200 REMARK 3 GENERAL PLANES REFINED ATOMS (A): 5274 ; 0.006 ; 0.020 REMARK 3 GENERAL PLANES OTHERS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): 2783 ; 0.217 ; 0.200 REMARK 3 NON-BONDED CONTACTS OTHERS (A): NULL ; NULL ; NULL REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): 4705 ; 0.307 ; 0.200 REMARK 3 NON-BONDED TORSION OTHERS (A): NULL ; NULL ; NULL REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): 391 ; 0.166 ; 0.200 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): 56 ; 0.252 ; 0.200 REMARK 3 SYMMETRY VDW OTHERS (A): NULL ; NULL ; NULL REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): 10 ; 0.091 ; 0.200 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): 4654 ; 0.798 ; 1.500 REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 7364 ; 1.309 ; 2.000 REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 2813 ; 1.976 ; 3.000 REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 2258 ; 2.816 ; 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 : 1 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : L 1 L 107 REMARK 3 ORIGIN FOR THE GROUP (A): 4.7063 59.5488 72.9161 REMARK 3 T TENSOR REMARK 3 T11: -0.2503 T22: -0.1437 REMARK 3 T33: -0.1146 T12: 0.0112 REMARK 3 T13: -0.0326 T23: -0.0279 REMARK 3 L TENSOR REMARK 3 L11: 3.2296 L22: 2.6299 REMARK 3 L33: 1.4299 L12: 1.4239 REMARK 3 L13: -0.5904 L23: -0.8440 REMARK 3 S TENSOR REMARK 3 S11: -0.1082 S12: -0.1534 S13: -0.1939 REMARK 3 S21: 0.0749 S22: -0.0310 S23: -0.1568 REMARK 3 S31: 0.0965 S32: 0.0965 S33: 0.1392 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 : L 108 L 213 REMARK 3 ORIGIN FOR THE GROUP (A): 7.1801 35.4832 51.6844 REMARK 3 T TENSOR REMARK 3 T11: -0.2392 T22: -0.1782 REMARK 3 T33: -0.1039 T12: -0.0081 REMARK 3 T13: -0.0443 T23: 0.0109 REMARK 3 L TENSOR REMARK 3 L11: 3.0233 L22: 2.2440 REMARK 3 L33: 5.1250 L12: -1.3088 REMARK 3 L13: -2.6361 L23: 1.7148 REMARK 3 S TENSOR REMARK 3 S11: -0.1126 S12: -0.0627 S13: -0.0568 REMARK 3 S21: 0.2078 S22: 0.0253 S23: 0.0166 REMARK 3 S31: 0.3959 S32: 0.2050 S33: 0.0872 REMARK 3 REMARK 3 TLS GROUP : 3 REMARK 3 NUMBER OF COMPONENTS GROUP : 2 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : H 1 H 113 REMARK 3 RESIDUE RANGE : P 305 P 319 REMARK 3 ORIGIN FOR THE GROUP (A): 8.4482 74.4769 59.3255 REMARK 3 T TENSOR REMARK 3 T11: -0.2429 T22: -0.1931 REMARK 3 T33: -0.0451 T12: -0.0401 REMARK 3 T13: -0.0258 T23: -0.0032 REMARK 3 L TENSOR REMARK 3 L11: 2.2769 L22: 3.1520 REMARK 3 L33: 3.7118 L12: -0.1422 REMARK 3 L13: -1.0926 L23: 0.5295 REMARK 3 S TENSOR REMARK 3 S11: 0.0346 S12: -0.1196 S13: 0.2926 REMARK 3 S21: 0.1602 S22: 0.1170 S23: 0.0275 REMARK 3 S31: -0.0952 S32: 0.0828 S33: -0.1516 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 : H 114 H 227 REMARK 3 ORIGIN FOR THE GROUP (A): -3.0685 38.1823 39.6178 REMARK 3 T TENSOR REMARK 3 T11: -0.2109 T22: -0.1814 REMARK 3 T33: -0.1512 T12: 0.0309 REMARK 3 T13: 0.0044 T23: 0.0034 REMARK 3 L TENSOR REMARK 3 L11: 3.1384 L22: 3.4997 REMARK 3 L33: 2.7730 L12: 2.6164 REMARK 3 L13: -0.2081 L23: 0.0128 REMARK 3 S TENSOR REMARK 3 S11: -0.0318 S12: 0.0126 S13: -0.2127 REMARK 3 S21: -0.1134 S22: 0.0817 S23: -0.1381 REMARK 3 S31: 0.0295 S32: -0.0365 S33: -0.0499 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 : M 1 M 107 REMARK 3 ORIGIN FOR THE GROUP (A): 21.9781 22.6723 -8.8557 REMARK 3 T TENSOR REMARK 3 T11: -0.0256 T22: 0.1930 REMARK 3 T33: 0.0023 T12: -0.1560 REMARK 3 T13: 0.0491 T23: -0.1397 REMARK 3 L TENSOR REMARK 3 L11: 0.3389 L22: 4.5455 REMARK 3 L33: 7.3273 L12: -0.9803 REMARK 3 L13: 0.4453 L23: -1.6712 REMARK 3 S TENSOR REMARK 3 S11: -0.1025 S12: 0.1902 S13: 0.0486 REMARK 3 S21: -0.0042 S22: 0.0683 S23: -0.5719 REMARK 3 S31: -0.7502 S32: 1.2566 S33: 0.0341 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 : M 108 M 213 REMARK 3 ORIGIN FOR THE GROUP (A): 15.9786 47.8580 11.5354 REMARK 3 T TENSOR REMARK 3 T11: 0.0266 T22: 0.0951 REMARK 3 T33: 0.0296 T12: -0.1182 REMARK 3 T13: 0.1385 T23: -0.0939 REMARK 3 L TENSOR REMARK 3 L11: 0.0761 L22: 3.9238 REMARK 3 L33: 9.5494 L12: 0.1343 REMARK 3 L13: -0.2134 L23: 2.2461 REMARK 3 S TENSOR REMARK 3 S11: 0.0675 S12: -0.0653 S13: 0.1171 REMARK 3 S21: -0.6061 S22: 0.2922 S23: -0.5399 REMARK 3 S31: -0.9078 S32: 1.1619 S33: -0.3597 REMARK 3 REMARK 3 TLS GROUP : 7 REMARK 3 NUMBER OF COMPONENTS GROUP : 2 REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI REMARK 3 RESIDUE RANGE : I 1 I 113 REMARK 3 RESIDUE RANGE : Q 305 Q 319 REMARK 3 ORIGIN FOR THE GROUP (A): 19.0290 8.0846 5.2665 REMARK 3 T TENSOR REMARK 3 T11: 0.0202 T22: 0.0403 REMARK 3 T33: 0.0175 T12: 0.1334 REMARK 3 T13: -0.0812 T23: -0.1121 REMARK 3 L TENSOR REMARK 3 L11: 0.8750 L22: 3.4817 REMARK 3 L33: 7.7675 L12: -0.2331 REMARK 3 L13: 0.2000 L23: 2.1906 REMARK 3 S TENSOR REMARK 3 S11: 0.0498 S12: 0.0505 S13: -0.1484 REMARK 3 S21: -0.0961 S22: 0.3603 S23: -0.2561 REMARK 3 S31: 0.6548 S32: 0.7157 S33: -0.4101 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 : I 114 I 227 REMARK 3 ORIGIN FOR THE GROUP (A): 1.4434 44.9742 18.1815 REMARK 3 T TENSOR REMARK 3 T11: -0.0734 T22: -0.1273 REMARK 3 T33: -0.1582 T12: -0.0559 REMARK 3 T13: -0.0083 T23: -0.0057 REMARK 3 L TENSOR REMARK 3 L11: 3.2479 L22: 3.7410 REMARK 3 L33: 4.5361 L12: -2.1425 REMARK 3 L13: 0.0966 L23: -1.4606 REMARK 3 S TENSOR REMARK 3 S11: 0.0404 S12: 0.1916 S13: 0.3045 REMARK 3 S21: -0.0347 S22: 0.1148 S23: -0.1707 REMARK 3 S31: -0.2853 S32: 0.1819 S33: -0.1552 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : BABINET MODEL WITH 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: NULL REMARK 4 REMARK 4 3C2A COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 28-JAN-08. REMARK 100 THE RCSB ID CODE IS RCSB046251. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 25-AUG-02 REMARK 200 TEMPERATURE (KELVIN) : 100. REMARK 200 PH : 7.9 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : SSRL REMARK 200 BEAMLINE : BL11-1 REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : ADSC QUANTUM 315 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : DENZO REMARK 200 DATA SCALING SOFTWARE : SCALEPACK REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 60586 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.100 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 (%) : 85.7 REMARK 200 DATA REDUNDANCY : 5.100 REMARK 200 R MERGE (I) : NULL REMARK 200 R SYM (I) : 0.08400 REMARK 200 FOR THE DATA SET : 27.1000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.10 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.15 REMARK 200 COMPLETENESS FOR SHELL (%) : 86.0 REMARK 200 DATA REDUNDANCY IN SHELL : 4.50 REMARK 200 R MERGE FOR SHELL (I) : NULL REMARK 200 R SYM FOR SHELL (I) : 0.44500 REMARK 200 FOR SHELL : 4.000 REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT REMARK 200 SOFTWARE USED: NULL REMARK 200 STARTING MODEL: PDB ENTRY 1Q1J 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: 1.58M AMMONIUM SULFATE 0.1M TRIS REMARK 280 1MM CUCL2, PH 7.9, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE REMARK 280 298K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,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 38.24100 REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1, 2 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: TRIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TRIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 4720 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 21350 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -34.4 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: L, H, P 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 350 REMARK 350 BIOMOLECULE: 2 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TRIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TRIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 4830 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 21440 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -32.1 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: M, I, Q 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 480 REMARK 480 ZERO OCCUPANCY ATOM REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME; REMARK 480 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): REMARK 480 M RES C SSEQI ATOMS REMARK 480 ALA P 316 O REMARK 480 TYR P 318 O REMARK 480 ALA Q 316 O REMARK 480 TYR Q 318 O 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 ALA P 316 C ALA P 316 O 0.186 REMARK 500 TYR P 318 C TYR P 318 O 0.315 REMARK 500 LYS M 18 CE LYS M 18 NZ 0.220 REMARK 500 SER M 26 CB SER M 26 OG 0.182 REMARK 500 SER M 27 CB SER M 27 OG 0.157 REMARK 500 ASN M 27B CB ASN M 27B CG 0.201 REMARK 500 SER M 152 CB SER M 152 OG 0.128 REMARK 500 LYS I 64 CD LYS I 64 CE 0.232 REMARK 500 LYS I 64 CE LYS I 64 NZ 0.231 REMARK 500 TYR Q 318 C TYR Q 318 O 0.149 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 ARG H 50 NE - CZ - NH2 ANGL. DEV. = -3.6 DEGREES REMARK 500 TYR P 318 CA - C - O ANGL. DEV. = -24.3 DEGREES REMARK 500 TYR P 318 O - C - N ANGL. DEV. = -28.0 DEGREES REMARK 500 LYS I 64 CD - CE - NZ ANGL. DEV. = -17.2 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 ASN L 27B -84.06 -114.35 REMARK 500 ASN L 51 -43.38 74.79 REMARK 500 SER L 152 14.24 58.97 REMARK 500 ASN L 171 -3.91 74.93 REMARK 500 THR H 28 94.80 -68.26 REMARK 500 ALA H 88 166.56 179.60 REMARK 500 SER H 100D -26.91 -143.29 REMARK 500 ASP H 101 -71.06 -104.27 REMARK 500 SER H 134 162.02 71.75 REMARK 500 ASP H 146 60.81 65.86 REMARK 500 THR H 167 -31.63 -143.68 REMARK 500 ALA P 316 89.79 -69.04 REMARK 500 PHE P 317 -60.89 -20.91 REMARK 500 SER M 26 -163.80 -121.68 REMARK 500 ASN M 27B -93.16 -121.71 REMARK 500 ASN M 51 -46.18 71.92 REMARK 500 ASP M 60 3.04 -69.53 REMARK 500 GLU M 83 108.69 -57.40 REMARK 500 LEU M 106A 107.42 -58.73 REMARK 500 ASP M 151 -120.33 59.82 REMARK 500 ASN M 171 -5.74 74.78 REMARK 500 GLU M 213 -66.89 -95.46 REMARK 500 ALA I 88 177.39 179.18 REMARK 500 ASP I 101 -75.50 -99.87 REMARK 500 THR I 116 117.20 -38.22 REMARK 500 CYS I 127 -77.65 -63.52 REMARK 500 THR I 133 -22.21 -142.16 REMARK 500 SER I 134 9.45 -62.48 REMARK 500 ASP I 146 62.05 67.41 REMARK 500 SER I 197 12.22 -160.63 REMARK 500 THR I 200 -50.94 -19.20 REMARK 500 PHE Q 317 -84.22 -51.52 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY REMARK 500 REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY REMARK 500 TORSION, C(I) - CA(I) - N(I+1) - O(I), GREATER REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME; REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 500 I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI ANGLE REMARK 500 ALA P 316 -19.65 REMARK 500 TYR P 318 -56.01 REMARK 500 ALA Q 316 -12.51 REMARK 500 TYR Q 318 -25.69 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1Q1J RELATED DB: PDB REMARK 900 447-52D IN COMPLEX WITH V3 PEPTIDE