REMARK 2 REMARK 2 RESOLUTION. 2.80 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX (PHENIX.REFINE) REMARK 3 AUTHORS : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN REMARK 3 : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE, REMARK 3 : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER, REMARK 3 : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY, REMARK 3 : REETAL PAI,RANDY READ,JANE RICHARDSON, REMARK 3 : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI, REMARK 3 : NICHOLAS SAUTER,JACOB SMITH,LAURENT REMARK 3 : STORONI,TOM TERWILLIGER,PETER ZWART REMARK 3 REMARK 3 REFINEMENT TARGET : ML REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.80 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 38.122 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 0.00 REMARK 3 COMPLETENESS FOR RANGE (%) : 93.24 REMARK 3 NUMBER OF REFLECTIONS : 24072 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.2386 REMARK 3 R VALUE (WORKING SET) : 0.2359 REMARK 3 FREE R VALUE : 0.2873 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.1 REMARK 3 FREE R VALUE TEST SET COUNT : 1235 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 38.1252 - 5.8181 0.84 2368 118 0.2078 0.2246 REMARK 3 2 5.8181 - 4.6206 0.93 2562 136 0.1808 0.1993 REMARK 3 3 4.6206 - 4.0373 0.94 2577 132 0.1945 0.2361 REMARK 3 4 4.0373 - 3.6685 0.94 2572 151 0.2430 0.3222 REMARK 3 5 3.6685 - 3.4057 0.95 2534 143 0.2585 0.3230 REMARK 3 6 3.4057 - 3.2050 0.95 2565 153 0.2764 0.3430 REMARK 3 7 3.2050 - 3.0446 0.95 2561 138 0.2941 0.3756 REMARK 3 8 3.0446 - 2.9121 0.95 2573 135 0.3014 0.3782 REMARK 3 9 2.9121 - 2.8000 0.94 2525 129 0.3277 0.3848 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 : 0.334 REMARK 3 B_SOL : 26.940 REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.41 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 31.64 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 44.75 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 45.6 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : -7.1396 REMARK 3 B22 (A**2) : -0.1047 REMARK 3 B33 (A**2) : 7.2443 REMARK 3 B12 (A**2) : 0.0000 REMARK 3 B13 (A**2) : -6.1536 REMARK 3 B23 (A**2) : 0.0000 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 : 0.003 6818 REMARK 3 ANGLE : 0.676 9282 REMARK 3 CHIRALITY : 0.043 1070 REMARK 3 PLANARITY : 0.004 1176 REMARK 3 DIHEDRAL : 12.242 2418 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : NULL REMARK 3 REMARK 3 NCS DETAILS REMARK 3 NUMBER OF NCS GROUPS : 3 REMARK 3 NCS GROUP : 1 REMARK 3 NCS OPERATOR : 1 REMARK 3 REFERENCE SELECTION: CHAIN L AND (RESSEQ 1:217 ) REMARK 3 SELECTION : CHAIN C AND (RESSEQ 1:217 ) REMARK 3 ATOM PAIRS NUMBER : 1669 REMARK 3 RMSD : 0.010 REMARK 3 NCS GROUP : 2 REMARK 3 NCS OPERATOR : 1 REMARK 3 REFERENCE SELECTION: CHAIN H AND (RESSEQ 1:126 OR REMARK 3 RESSEQ 134:213 ) REMARK 3 SELECTION : CHAIN D AND (RESSEQ 1:126 OR REMARK 3 RESSEQ 134:213 ) REMARK 3 ATOM PAIRS NUMBER : 1559 REMARK 3 RMSD : 0.010 REMARK 3 NCS GROUP : 3 REMARK 3 NCS OPERATOR : 1 REMARK 3 REFERENCE SELECTION: CHAIN P AND (RESSEQ 478:492 ) REMARK 3 SELECTION : CHAIN Q AND (RESSEQ 478:492 ) REMARK 3 ATOM PAIRS NUMBER : 100 REMARK 3 RMSD : 0.008 REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: RESIDUES 127-133 ARE DISORDERED REMARK 4 REMARK 4 2Y6S COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 26-JAN-11. REMARK 100 THE PDBE ID CODE IS EBI-45891. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 13-MAY-10 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 6.5 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) : 0.82, 1.17 REMARK 200 MONOCHROMATOR : SIDE SCATTERING BENT CUBE REMARK 200 ROOT I BEAM SINGLE CRYSTAL, REMARK 200 ASYMMETRIC CUT 4.965 DEGS REMARK 200 OPTICS : MIRRORS REMARK 200 REMARK 200 DETECTOR TYPE : CCD (MX-325) REMARK 200 DETECTOR MANUFACTURER : MARREASEARCH REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL2000 REMARK 200 DATA SCALING SOFTWARE : HKL2000 REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 46342 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.3 REMARK 200 RESOLUTION RANGE LOW (A) : 50 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 2.0 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 93.9 REMARK 200 DATA REDUNDANCY : 1.7 REMARK 200 R MERGE (I) : 0.04 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 19.90 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) : 50.00 REMARK 200 COMPLETENESS FOR SHELL (%) : 85.1 REMARK 200 DATA REDUNDANCY IN SHELL : 1.7 REMARK 200 R MERGE FOR SHELL (I) : 0.20 REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : 2.20 REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT REMARK 200 SOFTWARE USED: PHENIX REMARK 200 STARTING MODEL: PDB ENTRY 3DGG REMARK 200 REMARK 200 REMARK: NONE REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 53.1 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.62 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1M BIS-TRIS PROPANE PH6.5, REMARK 280 20% PEG 3350 REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 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 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 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: 4650 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 19590 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -32.4 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: C, D, 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: 4650 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 19600 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -32.7 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: L, H, 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 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 GLY D 127 REMARK 465 SER D 128 REMARK 465 ALA D 129 REMARK 465 ALA D 130 REMARK 465 GLN D 131 REMARK 465 THR D 132 REMARK 465 ASN D 133 REMARK 465 GLY H 127 REMARK 465 SER H 128 REMARK 465 ALA H 129 REMARK 465 ALA H 130 REMARK 465 GLN H 131 REMARK 465 THR H 132 REMARK 465 ASN H 133 REMARK 465 GLY P 477 REMARK 465 ILE P 493 REMARK 465 GLY Q 477 REMARK 465 ILE Q 493 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 C 29 36.66 -97.95 REMARK 500 SER C 32 82.85 -69.37 REMARK 500 VAL C 55 -49.23 80.65 REMARK 500 ALA C 88 -153.34 176.36 REMARK 500 GLU C 191 21.35 -77.24 REMARK 500 SER D 7 155.85 -49.47 REMARK 500 PRO D 14 153.75 -47.22 REMARK 500 PHE D 29 -38.26 -37.33 REMARK 500 THR D 41 122.40 -34.61 REMARK 500 ASP D 56 13.45 54.98 REMARK 500 PHE D 100 -2.02 64.04 REMARK 500 ASP D 173 -33.04 75.81 REMARK 500 SER H 7 155.43 -49.42 REMARK 500 PRO H 14 153.37 -47.44 REMARK 500 PHE H 29 -38.17 -37.60 REMARK 500 THR H 41 122.60 -34.97 REMARK 500 ASP H 56 13.62 54.82 REMARK 500 PHE H 100 -1.97 63.62 REMARK 500 ASP H 173 -32.95 76.25 REMARK 500 VAL L 29 36.53 -98.13 REMARK 500 SER L 32 83.11 -68.60 REMARK 500 VAL L 55 -49.57 81.25 REMARK 500 ALA L 88 -153.82 176.61 REMARK 500 GLU L 191 21.77 -77.52 REMARK 500 LEU P 479 -89.45 31.75 REMARK 500 LEU Q 479 -89.51 31.61 REMARK 500 REMARK 500 REMARK: NULL