REMARK 2 REMARK 2 RESOLUTION. 2.60 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : REFMAC 5.4.0069 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) : 2.60 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 69.71 REMARK 3 DATA CUTOFF (SIGMA(F)) : NONE REMARK 3 COMPLETENESS FOR RANGE (%) : 99.03 REMARK 3 NUMBER OF REFLECTIONS : 16532 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) : 0.24809 REMARK 3 R VALUE (WORKING SET) : 0.24441 REMARK 3 FREE R VALUE : 0.31811 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.1 REMARK 3 FREE R VALUE TEST SET COUNT : 883 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) : 2.600 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.667 REMARK 3 REFLECTION IN BIN (WORKING SET) : 1218 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 98.91 REMARK 3 BIN R VALUE (WORKING SET) : 0.342 REMARK 3 BIN FREE R VALUE SET COUNT : 56 REMARK 3 BIN FREE R VALUE : 0.430 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 3982 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 15 REMARK 3 SOLVENT ATOMS : 66 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : 51.224 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : 0.35 REMARK 3 B22 (A**2) : 1.52 REMARK 3 B33 (A**2) : -1.79 REMARK 3 B12 (A**2) : 0.00 REMARK 3 B13 (A**2) : 0.36 REMARK 3 B23 (A**2) : 0.00 REMARK 3 REMARK 3 ESTIMATED OVERALL COORDINATE ERROR. REMARK 3 ESU BASED ON R VALUE (A): 2.527 REMARK 3 ESU BASED ON FREE R VALUE (A): 0.419 REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.339 REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 31.940 REMARK 3 REMARK 3 CORRELATION COEFFICIENTS. REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.922 REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.859 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT REMARK 3 BOND LENGTHS REFINED ATOMS (A): 4094 ; 0.010 ; 0.022 REMARK 3 BOND LENGTHS OTHERS (A): 2659 ; 0.001 ; 0.020 REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 5592 ; 1.605 ; 1.956 REMARK 3 BOND ANGLES OTHERS (DEGREES): 6521 ; 1.851 ; 3.004 REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 527 ; 6.158 ; 5.000 REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 147 ;36.175 ;24.762 REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 620 ;21.725 ;15.000 REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 11 ;23.399 ;15.000 REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 643 ; 0.068 ; 0.200 REMARK 3 GENERAL PLANES REFINED ATOMS (A): 4537 ; 0.008 ; 0.021 REMARK 3 GENERAL PLANES OTHERS (A): 777 ; 0.002 ; 0.020 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): 2660 ; 0.255 ; 1.500 REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): 1069 ; 0.039 ; 1.500 REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): 4283 ; 0.472 ; 2.000 REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): 1434 ; 0.714 ; 3.000 REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): 1309 ; 1.216 ; 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 : 5 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 : H 1 H 114 REMARK 3 ORIGIN FOR THE GROUP (A): 34.9997 1.6341 28.9464 REMARK 3 T TENSOR REMARK 3 T11: -0.1108 T22: -0.2110 REMARK 3 T33: -0.1425 T12: -0.0190 REMARK 3 T13: 0.0174 T23: -0.0112 REMARK 3 L TENSOR REMARK 3 L11: 2.9163 L22: 1.5732 REMARK 3 L33: 1.9249 L12: -0.4074 REMARK 3 L13: -0.0973 L23: 0.0013 REMARK 3 S TENSOR REMARK 3 S11: 0.1572 S12: 0.1833 S13: 0.0602 REMARK 3 S21: -0.0530 S22: -0.1520 S23: 0.0680 REMARK 3 S31: 0.0983 S32: -0.2237 S33: -0.0052 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 5 L 108 REMARK 3 ORIGIN FOR THE GROUP (A): 34.6460 -2.4744 7.5739 REMARK 3 T TENSOR REMARK 3 T11: -0.0002 T22: 0.0617 REMARK 3 T33: -0.1895 T12: 0.0937 REMARK 3 T13: -0.0021 T23: -0.0186 REMARK 3 L TENSOR REMARK 3 L11: 4.4587 L22: 2.5460 REMARK 3 L33: 3.5854 L12: 1.6970 REMARK 3 L13: 1.8570 L23: 1.3843 REMARK 3 S TENSOR REMARK 3 S11: 0.0478 S12: 0.5957 S13: -0.1265 REMARK 3 S21: -0.3496 S22: -0.0283 S23: 0.0487 REMARK 3 S31: 0.0654 S32: 0.0872 S33: -0.0195 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 : H 115 H 215 REMARK 3 ORIGIN FOR THE GROUP (A): -0.6445 -10.0386 23.8519 REMARK 3 T TENSOR REMARK 3 T11: -0.0481 T22: 0.0479 REMARK 3 T33: -0.0001 T12: 0.0238 REMARK 3 T13: -0.0569 T23: -0.0440 REMARK 3 L TENSOR REMARK 3 L11: 3.0291 L22: 3.0784 REMARK 3 L33: 3.8451 L12: 1.2921 REMARK 3 L13: 1.0530 L23: 0.9884 REMARK 3 S TENSOR REMARK 3 S11: 0.0676 S12: 0.2081 S13: -0.1070 REMARK 3 S21: -0.3255 S22: 0.1312 S23: 0.1357 REMARK 3 S31: 0.3846 S32: 0.1443 S33: -0.1988 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 : L 109 L 209 REMARK 3 ORIGIN FOR THE GROUP (A): 0.8989 0.8652 12.6323 REMARK 3 T TENSOR REMARK 3 T11: -0.0161 T22: 0.0893 REMARK 3 T33: 0.1216 T12: -0.0384 REMARK 3 T13: 0.0365 T23: -0.0352 REMARK 3 L TENSOR REMARK 3 L11: 3.6758 L22: 0.8900 REMARK 3 L33: 4.4852 L12: -0.7226 REMARK 3 L13: -1.3123 L23: -0.5614 REMARK 3 S TENSOR REMARK 3 S11: 0.2686 S12: 0.2295 S13: 0.1568 REMARK 3 S21: -0.1441 S22: 0.1185 S23: 0.0422 REMARK 3 S31: -0.1156 S32: 0.0137 S33: -0.3871 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 : A 1 A 113 REMARK 3 ORIGIN FOR THE GROUP (A): 60.6301 -1.0893 19.4312 REMARK 3 T TENSOR REMARK 3 T11: -0.1178 T22: 0.1174 REMARK 3 T33: 0.0516 T12: 0.0415 REMARK 3 T13: 0.0913 T23: 0.0205 REMARK 3 L TENSOR REMARK 3 L11: 2.5375 L22: 5.7358 REMARK 3 L33: 4.9151 L12: 0.3245 REMARK 3 L13: 0.4119 L23: -1.5527 REMARK 3 S TENSOR REMARK 3 S11: 0.1752 S12: 0.4717 S13: -0.0558 REMARK 3 S21: -0.3124 S22: -0.3262 S23: -0.4497 REMARK 3 S31: 0.1153 S32: 0.5577 S33: 0.1510 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: HYDROGENS HAVE BEEN ADDED IN THE RIDING REMARK 3 POSITIONS. ATOM RECORD CONTAINS SUM OF TLS AND RESIDUAL B REMARK 3 FACTORS. ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS. REMARK 4 REMARK 4 2XQB COMPLIES WITH FORMAT V. 3.20, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 02-SEP-10. REMARK 100 THE PDBE ID CODE IS EBI-45242. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 26-FEB-08 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 9.5 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : N REMARK 200 RADIATION SOURCE : ROTATING ANODE REMARK 200 BEAMLINE : NULL REMARK 200 X-RAY GENERATOR MODEL : RIGAKU FRE REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.5418 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : OSMIC REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : RIGAKU REMARK 200 INTENSITY-INTEGRATION SOFTWARE : D*TREK REMARK 200 DATA SCALING SOFTWARE : D*TREK REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 17425 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.60 REMARK 200 RESOLUTION RANGE LOW (A) : 69.70 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.0 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 99.1 REMARK 200 DATA REDUNDANCY : 3.0 REMARK 200 R MERGE (I) : 0.13 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 4.40 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.60 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.69 REMARK 200 COMPLETENESS FOR SHELL (%) : 98.8 REMARK 200 DATA REDUNDANCY IN SHELL : 3.0 REMARK 200 R MERGE FOR SHELL (I) : 0.36 REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : 2.00 REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT REMARK 200 SOFTWARE USED: MOLREP REMARK 200 STARTING MODEL: PDB ENTRY 1AQK REMARK 200 REMARK 200 REMARK: NONE REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 32 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.8 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: PCTP 100MM, PH 9.5, 25 %W/V REMARK 280 PEG-3350, 200MM AMMONIUM SULPHATE REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1 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 92.59300 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 21.87700 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 4 -1.000000 0.000000 0.000000 92.59300 REMARK 290 SMTRY2 4 0.000000 1.000000 0.000000 21.87700 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: TRIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TRIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 6100 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 23010 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -79.8 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, 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 SER A 18 REMARK 465 MET A 19 REMARK 465 HIS A 20 REMARK 465 SER A 76 REMARK 465 ASN A 77 REMARK 465 GLY A 78 REMARK 465 ASN A 79 REMARK 465 VAL A 80 REMARK 465 SER A 114 REMARK 465 CYS H 216 REMARK 465 ASP H 217 REMARK 465 LYS H 218 REMARK 465 THR H 219 REMARK 465 HIS H 220 REMARK 465 GLN H 221 REMARK 465 TYR H 222 REMARK 465 VAL H 223 REMARK 465 LEU H 224 REMARK 465 SER L 28 REMARK 465 ASN L 29 REMARK 465 LEU L 30 REMARK 465 LYS L 30A REMARK 465 ARG L 30B REMARK 465 GLN L 167 REMARK 465 GLU L 210 REMARK 465 CYS L 211 REMARK 465 SER L 212 REMARK 470 REMARK 470 MISSING ATOM REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER; REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 470 I=INSERTION CODE): REMARK 470 M RES CSSEQI ATOMS REMARK 470 ASN A 1 CG OD1 ND2 REMARK 470 LEU A 15 CG CD1 CD2 REMARK 470 ILE A 16 CG1 CG2 CD1 REMARK 470 GLN A 17 CG CD OE1 NE2 REMARK 470 ILE A 21 CG1 CG2 CD1 REMARK 470 ASP A 22 CG OD1 OD2 REMARK 470 ASP A 30 CG OD1 OD2 REMARK 470 HIS A 32 CG ND1 CD2 CE1 NE2 REMARK 470 THR A 81 OG1 CG2 REMARK 470 LYS A 86 CG CD CE NZ REMARK 470 ASN A 95 CG OD1 ND2 REMARK 470 ILE A 96 CG1 CG2 CD1 REMARK 470 LYS A 97 CG CD CE NZ REMARK 470 GLN H 1 CG CD OE1 NE2 REMARK 470 ARG H 210 CG CD NE CZ NH1 NH2 REMARK 470 LYS H 214 CG CD CE NZ REMARK 470 ARG L 18 CG CD NE CZ NH1 NH2 REMARK 470 ARG L 52 CG CD NE CZ NH1 NH2 REMARK 470 ARG L 93 CG CD NE CZ NH1 NH2 REMARK 470 LYS L 156 CG CD CE NZ REMARK 470 TYR L 172 CG CD1 CD2 CE1 CE2 CZ OH REMARK 470 LYS L 186 CG CD CE NZ REMARK 470 ARG L 189 CG CD NE CZ NH1 NH2 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 LYS A 10 CG ASP A 14 2.14 REMARK 500 O LYS A 10 OD1 ASP A 14 0.99 REMARK 500 OD1 ASP A 56 OG SER A 58 2.17 REMARK 500 O SER H 127 OG1 THR H 131 1.90 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 SER H 132 CB - CA - C ANGL. DEV. = -12.5 DEGREES REMARK 500 PRO L 59 C - N - CA ANGL. DEV. = 9.7 DEGREES REMARK 500 PRO L 109 C - N - CD ANGL. DEV. = -20.8 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 GLU A 13 5.84 -54.43 REMARK 500 ASP A 14 -70.92 -123.53 REMARK 500 LEU A 15 -9.74 -38.47 REMARK 500 ASP A 22 -165.33 167.27 REMARK 500 ALA A 23 -154.33 -118.75 REMARK 500 ASP A 30 24.25 -75.95 REMARK 500 VAL A 31 97.02 -56.16 REMARK 500 CYS A 35 22.87 -156.38 REMARK 500 ASN A 112 21.89 -73.15 REMARK 500 PHE H 32 -156.81 -123.33 REMARK 500 GLN H 43 -167.54 -128.31 REMARK 500 GLN H 61 -31.14 -37.17 REMARK 500 ALA H 88 149.24 177.10 REMARK 500 ASP H 101 117.29 -164.44 REMARK 500 SER H 113 33.20 -74.67 REMARK 500 SER H 115 -169.81 -128.49 REMARK 500 SER H 132 -158.17 -177.37 REMARK 500 PHE H 146 136.45 -177.82 REMARK 500 PRO H 147 -141.18 -89.64 REMARK 500 SER H 156 43.70 70.54 REMARK 500 ALA H 158 -78.85 -52.45 REMARK 500 SER H 161 -124.86 -43.42 REMARK 500 VAL H 182 117.14 -167.14 REMARK 500 SER H 186 -18.78 -49.46 REMARK 500 THR H 191 -78.18 -132.82 REMARK 500 PRO L 40 -86.47 -20.09 REMARK 500 ASP L 51 -61.43 82.19 REMARK 500 THR L 69 65.05 -101.84 REMARK 500 SER L 70 128.39 171.04 REMARK 500 LEU L 78 131.66 -7.13 REMARK 500 ALA L 84 -178.32 -172.10 REMARK 500 GLN L 108 -7.52 -154.13 REMARK 500 PRO L 109 -129.92 -160.79 REMARK 500 ALA L 111 150.40 175.77 REMARK 500 ASN L 128 27.08 81.89 REMARK 500 ASP L 151 -106.25 61.23 REMARK 500 SER L 165 -160.14 -114.33 REMARK 500 ASN L 170 -17.04 89.83 REMARK 500 PRO L 208 48.44 -56.89 REMARK 500 REMARK 500 REMARK: NULL REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 H1216 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 H1217 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 L1210