REMARK 2 REMARK 2 RESOLUTION. 4.10 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX (PHENIX.REFINE: 1.8.2_1309) 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) : 4.10 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 61.07 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 2.050 REMARK 3 COMPLETENESS FOR RANGE (%) : 95.7 REMARK 3 NUMBER OF REFLECTIONS : 21721 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.324 REMARK 3 R VALUE (WORKING SET) : 0.323 REMARK 3 FREE R VALUE : 0.344 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 4.890 REMARK 3 FREE R VALUE TEST SET COUNT : 1062 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 61.0782 - 8.1944 0.92 2635 143 0.3090 0.3129 REMARK 3 2 8.1944 - 6.5065 0.95 2591 122 0.3354 0.3780 REMARK 3 3 6.5065 - 5.6847 0.96 2590 131 0.3428 0.3408 REMARK 3 4 5.6847 - 5.1653 0.96 2566 131 0.3325 0.3563 REMARK 3 5 5.1653 - 4.7952 0.97 2584 129 0.3243 0.3568 REMARK 3 6 4.7952 - 4.5126 0.97 2578 126 0.3187 0.4034 REMARK 3 7 4.5126 - 4.2866 0.97 2561 147 0.3119 0.2925 REMARK 3 8 4.2866 - 4.1001 0.97 2554 133 0.3126 0.3502 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 : NULL REMARK 3 B_SOL : NULL REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.680 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 34.190 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : NULL REMARK 3 B22 (A**2) : NULL REMARK 3 B33 (A**2) : NULL REMARK 3 B12 (A**2) : NULL REMARK 3 B13 (A**2) : NULL REMARK 3 B23 (A**2) : NULL 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 : 0.005 10273 REMARK 3 ANGLE : 1.072 13889 REMARK 3 CHIRALITY : 0.041 1590 REMARK 3 PLANARITY : 0.005 1769 REMARK 3 DIHEDRAL : 12.995 3723 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 : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 4KSD COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 04-JUN-13. REMARK 100 THE RCSB ID CODE IS RCSB079734. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 10-NOV-10 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 7 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : APS REMARK 200 BEAMLINE : 23-ID-D REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : NULL REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : MARMOSAIC 325 MM CCD REMARK 200 INTENSITY-INTEGRATION SOFTWARE : MOSFLM REMARK 200 DATA SCALING SOFTWARE : SCALA REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 22783 REMARK 200 RESOLUTION RANGE HIGH (A) : 4.100 REMARK 200 RESOLUTION RANGE LOW (A) : 61.071 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 95.7 REMARK 200 DATA REDUNDANCY : NULL REMARK 200 R MERGE (I) : NULL REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : NULL REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL REMARK 200 COMPLETENESS FOR SHELL (%) : NULL REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : NULL 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: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 72.50 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 4.47 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1 M HEPES (PH 7-8) AND 22-27% (W/V) REMARK 280 PEG 600, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 277K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X+1/2,-Y,Z+1/2 REMARK 290 3555 -X,Y+1/2,-Z+1/2 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 43.55000 REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 156.05000 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 51.23500 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 156.05000 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 43.55000 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 51.23500 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: DIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 1700 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 63770 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -7.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B 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 MET A 1 REMARK 465 GLU A 2 REMARK 465 LEU A 3 REMARK 465 GLU A 4 REMARK 465 GLU A 5 REMARK 465 ASP A 6 REMARK 465 LEU A 7 REMARK 465 LYS A 8 REMARK 465 GLY A 9 REMARK 465 ARG A 10 REMARK 465 ALA A 11 REMARK 465 ASP A 12 REMARK 465 LYS A 13 REMARK 465 ASN A 14 REMARK 465 PHE A 15 REMARK 465 SER A 16 REMARK 465 LYS A 17 REMARK 465 MET A 18 REMARK 465 GLY A 19 REMARK 465 LYS A 20 REMARK 465 LYS A 21 REMARK 465 SER A 22 REMARK 465 LYS A 23 REMARK 465 LYS A 24 REMARK 465 GLU A 25 REMARK 465 LYS A 26 REMARK 465 LYS A 27 REMARK 465 GLU A 28 REMARK 465 LYS A 29 REMARK 465 LYS A 30 REMARK 465 PRO A 31 REMARK 465 ALA A 32 REMARK 465 ALA A 627 REMARK 465 GLY A 628 REMARK 465 ASN A 629 REMARK 465 GLU A 630 REMARK 465 ILE A 631 REMARK 465 GLU A 632 REMARK 465 LEU A 633 REMARK 465 GLY A 634 REMARK 465 ASN A 635 REMARK 465 GLU A 636 REMARK 465 ALA A 637 REMARK 465 CYS A 638 REMARK 465 LYS A 639 REMARK 465 SER A 640 REMARK 465 LYS A 641 REMARK 465 ASP A 642 REMARK 465 GLU A 643 REMARK 465 ILE A 644 REMARK 465 ASP A 645 REMARK 465 ASN A 646 REMARK 465 LEU A 647 REMARK 465 ASP A 648 REMARK 465 MET A 649 REMARK 465 SER A 650 REMARK 465 SER A 651 REMARK 465 LYS A 652 REMARK 465 ASP A 653 REMARK 465 SER A 654 REMARK 465 GLY A 655 REMARK 465 SER A 656 REMARK 465 SER A 657 REMARK 465 LEU A 658 REMARK 465 ILE A 659 REMARK 465 ARG A 660 REMARK 465 ARG A 661 REMARK 465 ARG A 662 REMARK 465 SER A 663 REMARK 465 THR A 664 REMARK 465 ARG A 665 REMARK 465 LYS A 666 REMARK 465 SER A 667 REMARK 465 ILE A 668 REMARK 465 CYS A 669 REMARK 465 GLY A 670 REMARK 465 PRO A 671 REMARK 465 HIS A 672 REMARK 465 ASP A 673 REMARK 465 GLN A 674 REMARK 465 ASP A 675 REMARK 465 ARG A 676 REMARK 465 LYS A 677 REMARK 465 LEU A 678 REMARK 465 SER A 679 REMARK 465 THR A 680 REMARK 465 LYS A 681 REMARK 465 GLU A 682 REMARK 465 ALA A 683 REMARK 465 GLY A 1272 REMARK 465 ALA A 1273 REMARK 465 LYS A 1274 REMARK 465 ARG A 1275 REMARK 465 SER A 1276 REMARK 465 LEU A 1277 REMARK 465 GLU A 1278 REMARK 465 HIS A 1279 REMARK 465 HIS A 1280 REMARK 465 HIS A 1281 REMARK 465 HIS A 1282 REMARK 465 HIS A 1283 REMARK 465 HIS A 1284 REMARK 465 HIS B 119 REMARK 465 HIS B 120 REMARK 465 HIS B 121 REMARK 465 HIS B 122 REMARK 465 HIS B 123 REMARK 465 HIS B 124 REMARK 475 REMARK 475 ZERO OCCUPANCY RESIDUES REMARK 475 THE FOLLOWING RESIDUES WERE MODELED WITH ZERO OCCUPANCY. REMARK 475 THE LOCATION AND PROPERTIES OF THESE RESIDUES MAY NOT REMARK 475 BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME; REMARK 475 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE) REMARK 475 M RES C SSEQI REMARK 475 LEU B 102 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 THR A1042 N - CA - C ANGL. DEV. = -18.1 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 LEU A 36 -60.27 -107.68 REMARK 500 ALA A 42 -141.66 57.91 REMARK 500 SER A 88 -83.15 -80.87 REMARK 500 THR A 89 27.36 45.42 REMARK 500 ASN A 90 -68.48 -147.50 REMARK 500 ARG A 97 -71.74 -94.29 REMARK 500 CYS A 133 -67.70 -107.79 REMARK 500 GLU A 155 -118.54 52.80 REMARK 500 HIS A 162 -147.99 55.15 REMARK 500 PHE A 196 -70.69 -79.79 REMARK 500 VAL A 317 -62.25 -106.58 REMARK 500 GLU A 321 69.92 65.66 REMARK 500 ASN A 367 -153.46 54.86 REMARK 500 LYS A 368 80.61 -153.70 REMARK 500 SER A 370 -116.14 44.28 REMARK 500 ASP A 372 -11.00 -150.23 REMARK 500 SER A 373 -64.58 -135.89 REMARK 500 PHE A 374 -157.00 47.92 REMARK 500 SER A 377 -133.43 54.76 REMARK 500 GLN A 385 -164.38 -172.98 REMARK 500 ARG A 400 -112.29 59.32 REMARK 500 ASN A 424 -66.52 -127.27 REMARK 500 CYS A 427 -149.21 50.19 REMARK 500 ASP A 450 -132.77 54.16 REMARK 500 THR A 478 175.89 179.34 REMARK 500 HIS A 514 -10.09 68.38 REMARK 500 GLN A 515 -129.42 53.43 REMARK 500 GLU A 522 71.96 52.73 REMARK 500 ARG A 523 -137.75 58.94 REMARK 500 GLN A 526 -63.67 -137.24 REMARK 500 ASN A 544 58.26 37.52 REMARK 500 GLU A 574 -16.80 72.72 REMARK 500 PHE A 597 -66.37 -132.16 REMARK 500 ASP A 598 71.87 58.49 REMARK 500 VAL A 603 -65.93 -130.63 REMARK 500 ASP A 687 74.44 67.34 REMARK 500 PHE A 693 70.21 63.41 REMARK 500 TRP A 694 -5.73 65.97 REMARK 500 PHE A 707 74.17 -160.33 REMARK 500 GLU A 742 -3.63 68.17 REMARK 500 LEU A 758 -72.17 -97.04 REMARK 500 THR A 772 -70.23 -83.27 REMARK 500 ASP A 796 -89.19 -120.56 REMARK 500 SER A 798 -6.08 85.49 REMARK 500 PHE A 800 -57.37 -124.78 REMARK 500 ASN A 838 -66.01 -101.39 REMARK 500 TRP A 851 -31.34 73.54 REMARK 500 ILE A 860 -68.16 -104.81 REMARK 500 LEU A 906 -12.22 67.44 REMARK 500 ALA A 950 -70.72 -56.66 REMARK 500 REMARK 500 THIS ENTRY HAS 93 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 4KSB RELATED DB: PDB REMARK 900 RELATED ID: 4KSC RELATED DB: PDB REMARK 900 RELATED ID: 4LSG RELATED DB: PDB