REMARK 2 REMARK 2 RESOLUTION. 1.55 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX (PHENIX.REFINE: 1.8_1069) 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) : 41.14 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.360 REMARK 3 COMPLETENESS FOR RANGE (%) : 97.8 REMARK 3 NUMBER OF REFLECTIONS : 72503 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.152 REMARK 3 R VALUE (WORKING SET) : 0.151 REMARK 3 FREE R VALUE : 0.174 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.050 REMARK 3 FREE R VALUE TEST SET COUNT : 3659 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 41.1578 - 4.5856 1.00 2938 152 0.1595 0.1552 REMARK 3 2 4.5856 - 3.6405 1.00 2795 140 0.1257 0.1529 REMARK 3 3 3.6405 - 3.1805 1.00 2768 139 0.1428 0.1771 REMARK 3 4 3.1805 - 2.8898 1.00 2745 153 0.1552 0.1678 REMARK 3 5 2.8898 - 2.6827 1.00 2743 155 0.1500 0.1754 REMARK 3 6 2.6827 - 2.5245 1.00 2708 146 0.1481 0.1799 REMARK 3 7 2.5245 - 2.3981 1.00 2695 147 0.1435 0.1758 REMARK 3 8 2.3981 - 2.2937 1.00 2724 127 0.1430 0.1692 REMARK 3 9 2.2937 - 2.2054 1.00 2671 183 0.1413 0.1604 REMARK 3 10 2.2054 - 2.1293 1.00 2680 150 0.1357 0.1643 REMARK 3 11 2.1293 - 2.0628 1.00 2698 133 0.1420 0.1526 REMARK 3 12 2.0628 - 2.0038 1.00 2699 132 0.1366 0.1736 REMARK 3 13 2.0038 - 1.9511 0.99 2678 148 0.1374 0.1592 REMARK 3 14 1.9511 - 1.9035 0.99 2626 148 0.1393 0.1689 REMARK 3 15 1.9035 - 1.8602 1.00 2716 142 0.1501 0.1496 REMARK 3 16 1.8602 - 1.8206 0.99 2612 162 0.1480 0.1817 REMARK 3 17 1.8206 - 1.7842 0.99 2656 151 0.1581 0.1760 REMARK 3 18 1.7842 - 1.7505 0.99 2633 126 0.1574 0.2230 REMARK 3 19 1.7505 - 1.7192 0.99 2705 124 0.1711 0.2043 REMARK 3 20 1.7192 - 1.6901 0.98 2588 147 0.1737 0.2021 REMARK 3 21 1.6901 - 1.6628 0.98 2636 128 0.1862 0.1956 REMARK 3 22 1.6628 - 1.6373 0.97 2624 127 0.1924 0.2229 REMARK 3 23 1.6373 - 1.6132 0.94 2473 140 0.1957 0.2271 REMARK 3 24 1.6132 - 1.5904 0.93 2502 126 0.2126 0.2604 REMARK 3 25 1.5904 - 1.5690 0.90 2411 109 0.2240 0.2560 REMARK 3 26 1.5690 - 1.5486 0.80 2120 124 0.2402 0.2485 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) : 0.110 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 16.070 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : 21.01 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 : 0.010 3744 REMARK 3 ANGLE : 1.353 5162 REMARK 3 CHIRALITY : 0.083 601 REMARK 3 PLANARITY : 0.007 668 REMARK 3 DIHEDRAL : 13.174 1430 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 5 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: (chain H and resseq 125:238) REMARK 3 ORIGIN FOR THE GROUP (A): 27.2030 31.8892 48.0527 REMARK 3 T TENSOR REMARK 3 T11: 0.1120 T22: 0.1350 REMARK 3 T33: 0.1258 T12: 0.0048 REMARK 3 T13: 0.0045 T23: -0.0051 REMARK 3 L TENSOR REMARK 3 L11: 0.8151 L22: 0.9666 REMARK 3 L33: 1.3679 L12: 0.2900 REMARK 3 L13: -0.4613 L23: -0.8244 REMARK 3 S TENSOR REMARK 3 S11: -0.0390 S12: -0.0576 S13: -0.0281 REMARK 3 S21: -0.0355 S22: -0.0087 S23: -0.0336 REMARK 3 S31: 0.0782 S32: 0.1583 S33: -0.0000 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: (chain H and resseq 1:124) REMARK 3 ORIGIN FOR THE GROUP (A): 19.3207 34.9597 13.3892 REMARK 3 T TENSOR REMARK 3 T11: 0.1220 T22: 0.1080 REMARK 3 T33: 0.1335 T12: 0.0008 REMARK 3 T13: 0.0015 T23: -0.0096 REMARK 3 L TENSOR REMARK 3 L11: 0.3362 L22: -0.0250 REMARK 3 L33: 1.6749 L12: 0.1564 REMARK 3 L13: 0.6059 L23: 0.2961 REMARK 3 S TENSOR REMARK 3 S11: 0.0111 S12: -0.0129 S13: -0.0002 REMARK 3 S21: 0.0300 S22: -0.0023 S23: -0.0305 REMARK 3 S31: 0.0091 S32: 0.0899 S33: 0.0000 REMARK 3 TLS GROUP : 3 REMARK 3 SELECTION: (chain L and resseq 109:214) REMARK 3 ORIGIN FOR THE GROUP (A): 14.2551 40.2611 51.7879 REMARK 3 T TENSOR REMARK 3 T11: 0.1225 T22: 0.1183 REMARK 3 T33: 0.1287 T12: 0.0063 REMARK 3 T13: -0.0095 T23: 0.0046 REMARK 3 L TENSOR REMARK 3 L11: 0.6778 L22: 1.6550 REMARK 3 L33: 0.9614 L12: 0.5951 REMARK 3 L13: 0.0157 L23: 0.6123 REMARK 3 S TENSOR REMARK 3 S11: -0.0110 S12: -0.0190 S13: 0.0132 REMARK 3 S21: -0.0639 S22: 0.0517 S23: -0.0485 REMARK 3 S31: -0.0604 S32: 0.0087 S33: 0.0002 REMARK 3 TLS GROUP : 4 REMARK 3 SELECTION: (chain L and resseq 1:108) REMARK 3 ORIGIN FOR THE GROUP (A): 0.1777 26.0680 22.2984 REMARK 3 T TENSOR REMARK 3 T11: 0.1062 T22: 0.1233 REMARK 3 T33: 0.1234 T12: -0.0021 REMARK 3 T13: -0.0007 T23: -0.0108 REMARK 3 L TENSOR REMARK 3 L11: 0.8747 L22: 0.9481 REMARK 3 L33: 2.0954 L12: 0.4953 REMARK 3 L13: -0.4243 L23: -0.2992 REMARK 3 S TENSOR REMARK 3 S11: 0.0278 S12: -0.0256 S13: -0.0239 REMARK 3 S21: -0.0089 S22: -0.0109 S23: 0.0540 REMARK 3 S31: 0.0972 S32: -0.1058 S33: -0.0000 REMARK 3 TLS GROUP : 5 REMARK 3 SELECTION: (chain P and resseq 1:9) REMARK 3 ORIGIN FOR THE GROUP (A): 5.0902 34.5624 -1.4716 REMARK 3 T TENSOR REMARK 3 T11: 0.1961 T22: 0.2332 REMARK 3 T33: 0.1555 T12: 0.0144 REMARK 3 T13: -0.0151 T23: 0.0270 REMARK 3 L TENSOR REMARK 3 L11: 0.8304 L22: 0.5309 REMARK 3 L33: 0.1962 L12: 0.0163 REMARK 3 L13: -0.3941 L23: 0.0551 REMARK 3 S TENSOR REMARK 3 S11: 0.1183 S12: 0.7663 S13: 0.0941 REMARK 3 S21: -0.4398 S22: -0.0721 S23: 0.2011 REMARK 3 S31: -0.1821 S32: -0.7617 S33: 0.0191 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 4JG1 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 01-MAR-13. REMARK 100 THE RCSB ID CODE IS RCSB077999. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 05-SEP-12 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 6 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : ALS REMARK 200 BEAMLINE : 8.3.1 REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.11587 REMARK 200 MONOCHROMATOR : DOUBLE FLAT CRYSTAL, SI(111) REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : ADSC QUANTUM 315R REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000 REMARK 200 DATA SCALING SOFTWARE : HKL-2000 REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 72575 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.550 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 (%) : 98.0 REMARK 200 DATA REDUNDANCY : 5.600 REMARK 200 R MERGE (I) : 0.06500 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 13.5000 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) : 1.61 REMARK 200 COMPLETENESS FOR SHELL (%) : 88.1 REMARK 200 DATA REDUNDANCY IN SHELL : 2.90 REMARK 200 R MERGE FOR SHELL (I) : 0.50800 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: PHENIX REMARK 200 STARTING MODEL: PDB ENTRIES 3N9G, 2GCY REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 51.45 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.53 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 25% PEG1500, 0.1M PCB, PH 6, VAPOR REMARK 280 DIFFUSION, HANGING DROP, TEMPERATURE 278K 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 21.90350 REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 59.90850 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 47.79550 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 59.90850 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 21.90350 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 47.79550 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 300 REMARK: BIOLOGICAL UNIT IS THE SAME AS ASYM. 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: 4800 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 20100 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -33.0 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 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 GLU H -2 REMARK 465 ILE H -1 REMARK 465 SER H 217 REMARK 465 HIS H 218 REMARK 465 THR H 219 REMARK 465 ALA H 220 REMARK 465 THR H 221 REMARK 465 GLY H 222 REMARK 465 ALA H 223 REMARK 465 GLY P -2 REMARK 465 GLU P -1 REMARK 465 LYS P 0 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 ASP L 30 -126.16 55.77 REMARK 500 GLU L 50 136.02 -39.78 REMARK 500 ASN L 138 63.36 61.42 REMARK 500 ASN L 152 -1.91 74.11 REMARK 500 ASP H 101 -63.81 -99.75 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 PPI L 301 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR CHAIN P OF PHOSPHOPEPTIDE REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 4JFX RELATED DB: PDB REMARK 900 RELATED ID: 4JFY RELATED DB: PDB REMARK 900 RELATED ID: 4JFZ RELATED DB: PDB REMARK 900 RELATED ID: 4JG1 RELATED DB: PDB