REMARK 2 REMARK 2 RESOLUTION. 1.55 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX (PHENIX.REFINE: 1.6_289) REMARK 3 AUTHORS : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN REMARK 3 : DAVIS,KRESHNA GOPAL,RALF GROSSE- REMARK 3 : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO, REMARK 3 : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL REMARK 3 : MORIARTY,REETAL PAI,RANDY READ,JANE REMARK 3 : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM REMARK 3 : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH, REMARK 3 : LAURENT STORONI,TOM TERWILLIGER,PETER REMARK 3 : ZWART REMARK 3 REMARK 3 REFINEMENT TARGET : ML REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.55 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 19.29 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 0.000 REMARK 3 COMPLETENESS FOR RANGE (%) : 98.2 REMARK 3 NUMBER OF REFLECTIONS : 50249 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.154 REMARK 3 R VALUE (WORKING SET) : 0.153 REMARK 3 FREE R VALUE : 0.182 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 3.090 REMARK 3 FREE R VALUE TEST SET COUNT : 1554 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT (IN BINS). REMARK 3 BIN RESOLUTION RANGE COMPL. NWORK NFREE RWORK RFREE REMARK 3 1 19.2910 - 3.4450 0.95 4388 126 0.1430 0.1620 REMARK 3 2 3.4450 - 2.7370 1.00 4511 132 0.1450 0.1710 REMARK 3 3 2.7370 - 2.3910 1.00 4482 163 0.1580 0.1910 REMARK 3 4 2.3910 - 2.1730 1.00 4475 148 0.1490 0.1600 REMARK 3 5 2.1730 - 2.0170 1.00 4478 151 0.1430 0.1850 REMARK 3 6 2.0170 - 1.8990 1.00 4448 145 0.1490 0.1800 REMARK 3 7 1.8990 - 1.8040 0.99 4482 144 0.1580 0.2110 REMARK 3 8 1.8040 - 1.7250 1.00 4489 156 0.1570 0.1940 REMARK 3 9 1.7250 - 1.6590 0.99 4422 132 0.1560 0.1920 REMARK 3 10 1.6590 - 1.6020 0.99 4492 127 0.1610 0.2140 REMARK 3 11 1.6020 - 1.5520 0.90 4028 130 0.1580 0.1790 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL REMARK 3 SOLVENT RADIUS : 1.11 REMARK 3 SHRINKAGE RADIUS : 0.90 REMARK 3 K_SOL : 0.37 REMARK 3 B_SOL : 40.49 REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.160 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : NULL REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 19.99 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 16.10 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : -0.98200 REMARK 3 B22 (A**2) : 0.75000 REMARK 3 B33 (A**2) : 0.23300 REMARK 3 B12 (A**2) : -0.00000 REMARK 3 B13 (A**2) : 3.00400 REMARK 3 B23 (A**2) : -0.00000 REMARK 3 REMARK 3 TWINNING INFORMATION. REMARK 3 FRACTION: NULL REMARK 3 OPERATOR: NULL REMARK 3 REMARK 3 DEVIATIONS FROM IDEAL VALUES. REMARK 3 RMSD COUNT REMARK 3 BOND : 0.008 3765 REMARK 3 ANGLE : 1.249 5169 REMARK 3 CHIRALITY : 0.083 578 REMARK 3 PLANARITY : 0.005 697 REMARK 3 DIHEDRAL : 14.508 1391 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 4 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: chain 'L' and (resseq 3:119) REMARK 3 ORIGIN FOR THE GROUP (A): 14.5548 5.5181 -6.4919 REMARK 3 T TENSOR REMARK 3 T11: 0.0568 T22: 0.0514 REMARK 3 T33: 0.0551 T12: -0.0005 REMARK 3 T13: -0.0090 T23: 0.0069 REMARK 3 L TENSOR REMARK 3 L11: 0.0170 L22: 0.1983 REMARK 3 L33: 0.2135 L12: -0.0971 REMARK 3 L13: -0.0610 L23: -0.2197 REMARK 3 S TENSOR REMARK 3 S11: -0.0063 S12: -0.0003 S13: -0.0159 REMARK 3 S21: 0.0287 S22: 0.0016 S23: 0.0110 REMARK 3 S31: -0.0292 S32: 0.0233 S33: 0.0009 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: chain 'L' and (resseq 122:219) REMARK 3 ORIGIN FOR THE GROUP (A): 8.9330 -14.4870 24.5431 REMARK 3 T TENSOR REMARK 3 T11: 0.0402 T22: 0.0348 REMARK 3 T33: 0.0345 T12: -0.0008 REMARK 3 T13: 0.0063 T23: -0.0021 REMARK 3 L TENSOR REMARK 3 L11: 0.2870 L22: 0.3377 REMARK 3 L33: 0.1526 L12: 0.0295 REMARK 3 L13: -0.0331 L23: -0.1273 REMARK 3 S TENSOR REMARK 3 S11: 0.0075 S12: -0.0096 S13: -0.0017 REMARK 3 S21: 0.0061 S22: 0.0057 S23: -0.0057 REMARK 3 S31: 0.0160 S32: -0.0143 S33: 0.0000 REMARK 3 TLS GROUP : 3 REMARK 3 SELECTION: chain 'H' and (resseq 3:112) REMARK 3 ORIGIN FOR THE GROUP (A): -1.0275 20.3851 3.0660 REMARK 3 T TENSOR REMARK 3 T11: 0.0557 T22: 0.0492 REMARK 3 T33: 0.0428 T12: 0.0016 REMARK 3 T13: 0.0028 T23: -0.0019 REMARK 3 L TENSOR REMARK 3 L11: 0.0797 L22: 0.3028 REMARK 3 L33: 0.4849 L12: -0.0814 REMARK 3 L13: -0.2450 L23: 0.1589 REMARK 3 S TENSOR REMARK 3 S11: -0.0273 S12: -0.0503 S13: 0.0290 REMARK 3 S21: -0.0445 S22: 0.0077 S23: -0.0346 REMARK 3 S31: -0.0209 S32: 0.0453 S33: 0.0000 REMARK 3 TLS GROUP : 4 REMARK 3 SELECTION: chain 'H' and (resseq 115:219) REMARK 3 ORIGIN FOR THE GROUP (A): 11.0075 1.0737 26.0928 REMARK 3 T TENSOR REMARK 3 T11: 0.0453 T22: 0.0518 REMARK 3 T33: 0.0691 T12: 0.0084 REMARK 3 T13: -0.0111 T23: 0.0031 REMARK 3 L TENSOR REMARK 3 L11: 0.2197 L22: 0.4078 REMARK 3 L33: 0.3178 L12: 0.0156 REMARK 3 L13: -0.1013 L23: 0.0544 REMARK 3 S TENSOR REMARK 3 S11: -0.0369 S12: -0.0160 S13: -0.0419 REMARK 3 S21: 0.0664 S22: 0.0391 S23: -0.0785 REMARK 3 S31: -0.0481 S32: 0.0162 S33: -0.0000 REMARK 3 REMARK 3 NCS DETAILS REMARK 3 NUMBER OF NCS GROUPS : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN RIDING REMARK 3 POSITIONS. ATOM RECORD CONTAINS SUM OF TLS AND RESIDUAL B. ANISOU REMARK 3 RECORD CONTAINS SUM OF TLS AND RESIDUAL U REMARK 4 REMARK 4 3M8O COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 01-APR-10. REMARK 100 THE RCSB ID CODE IS RCSB058247. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 19-NOV-08 REMARK 200 TEMPERATURE (KELVIN) : 108 REMARK 200 PH : 7 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 MICROMAX-007 HF REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.5418 REMARK 200 MONOCHROMATOR : VARIMAX HF MIRRORS REMARK 200 OPTICS : VARIMAX HF MIRRORS REMARK 200 REMARK 200 DETECTOR TYPE : IMAGE PLATE REMARK 200 DETECTOR MANUFACTURER : MAR SCANNER 345 MM PLATE REMARK 200 INTENSITY-INTEGRATION SOFTWARE : XDS REMARK 200 DATA SCALING SOFTWARE : XSCALE REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 50274 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.550 REMARK 200 RESOLUTION RANGE LOW (A) : 20.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : -3.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 98.1 REMARK 200 DATA REDUNDANCY : 3.340 REMARK 200 R MERGE (I) : 0.03900 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 19.5100 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.55 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.59 REMARK 200 COMPLETENESS FOR SHELL (%) : 88.0 REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : 0.16900 REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : 6.800 REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT REMARK 200 SOFTWARE USED: AMORE REMARK 200 STARTING MODEL: PDB ENTRY 3QNY REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 34.99 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.89 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 30% PEG 3000, 0.2M SODIUM CHLORIDE, REMARK 280 0.1M TRIS, PH 7, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K 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 38.15000 REMARK 290 SMTRY3 2 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: DIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 3430 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 19290 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -23.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: 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 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 ARG L 32 CD NE CZ NH1 NH2 REMARK 470 LYS L 174 CG CD CE NZ REMARK 470 GLU H 1 CG CD OE1 OE2 REMARK 470 ASN H 54 CG OD1 ND2 REMARK 470 GLU H 56 CD OE1 OE2 REMARK 470 SER H 57 OG 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 ARG H 67 O HOH H 471 2.17 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 163 21.69 -141.84 REMARK 500 ALA H 94 163.78 177.97 REMARK 500 ASP H 181 -0.85 70.89 REMARK 500 CYS H 196 57.91 -142.46 REMARK 500 TYR H 209 -139.77 57.32 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 CL L 220 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL L 221 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL L 222 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL L 223 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL H 222 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL H 223 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL H 224 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 3QNX RELATED DB: PDB REMARK 900 RELATED ID: 3QNY RELATED DB: PDB REMARK 900 RELATED ID: 3QNZ RELATED DB: PDB REMARK 900 RELATED ID: 3QO0 RELATED DB: PDB REMARK 900 RELATED ID: 3QO1 RELATED DB: PDB