REMARK 2 REMARK 2 RESOLUTION. 1.95 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) : 1.95 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 43.16 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.340 REMARK 3 COMPLETENESS FOR RANGE (%) : 99.9 REMARK 3 NUMBER OF REFLECTIONS : 83503 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.165 REMARK 3 R VALUE (WORKING SET) : 0.163 REMARK 3 FREE R VALUE : 0.202 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 4.990 REMARK 3 FREE R VALUE TEST SET COUNT : 4166 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 43.1668 - 6.0540 0.99 2761 154 0.1573 0.1591 REMARK 3 2 6.0540 - 4.8072 1.00 2731 120 0.1263 0.1617 REMARK 3 3 4.8072 - 4.2002 1.00 2677 148 0.1108 0.1345 REMARK 3 4 4.2002 - 3.8164 1.00 2671 133 0.1341 0.1798 REMARK 3 5 3.8164 - 3.5430 1.00 2661 154 0.1494 0.1812 REMARK 3 6 3.5430 - 3.3342 1.00 2656 149 0.1550 0.1750 REMARK 3 7 3.3342 - 3.1673 1.00 2660 124 0.1635 0.2005 REMARK 3 8 3.1673 - 3.0294 1.00 2653 140 0.1706 0.2335 REMARK 3 9 3.0294 - 2.9128 1.00 2628 155 0.1683 0.1943 REMARK 3 10 2.9128 - 2.8123 1.00 2641 132 0.1716 0.2252 REMARK 3 11 2.8123 - 2.7244 1.00 2647 143 0.1758 0.1976 REMARK 3 12 2.7244 - 2.6465 1.00 2622 145 0.1694 0.2028 REMARK 3 13 2.6465 - 2.5769 1.00 2653 124 0.1647 0.1967 REMARK 3 14 2.5769 - 2.5140 1.00 2671 129 0.1684 0.2490 REMARK 3 15 2.5140 - 2.4569 1.00 2625 144 0.1653 0.2106 REMARK 3 16 2.4569 - 2.4046 1.00 2610 150 0.1704 0.2433 REMARK 3 17 2.4046 - 2.3565 1.00 2651 130 0.1748 0.2461 REMARK 3 18 2.3565 - 2.3120 1.00 2600 152 0.1784 0.2486 REMARK 3 19 2.3120 - 2.2707 1.00 2646 142 0.1814 0.2369 REMARK 3 20 2.2707 - 2.2322 1.00 2632 135 0.1812 0.2335 REMARK 3 21 2.2322 - 2.1962 1.00 2635 127 0.1875 0.2223 REMARK 3 22 2.1962 - 2.1625 1.00 2605 145 0.1802 0.2401 REMARK 3 23 2.1625 - 2.1307 1.00 2603 152 0.1875 0.2329 REMARK 3 24 2.1307 - 2.1006 1.00 2614 152 0.1954 0.2360 REMARK 3 25 2.1006 - 2.0723 1.00 2651 127 0.2090 0.2646 REMARK 3 26 2.0723 - 2.0453 1.00 2601 139 0.2089 0.2888 REMARK 3 27 2.0453 - 2.0198 1.00 2636 139 0.2190 0.2414 REMARK 3 28 2.0198 - 1.9954 1.00 2646 124 0.2269 0.2801 REMARK 3 29 1.9954 - 1.9722 1.00 2637 116 0.2266 0.2593 REMARK 3 30 1.9722 - 1.9501 0.99 2613 142 0.2387 0.2841 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) : 0.210 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 20.100 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : 32.93 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 : 0.009 6972 REMARK 3 ANGLE : 1.196 9493 REMARK 3 CHIRALITY : 0.083 1085 REMARK 3 PLANARITY : 0.005 1217 REMARK 3 DIHEDRAL : 12.643 2561 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 9 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: (CHAIN B AND RESID 125:219 ) REMARK 3 ORIGIN FOR THE GROUP (A): 66.5180 -35.3478 -15.8243 REMARK 3 T TENSOR REMARK 3 T11: 0.1859 T22: 0.1789 REMARK 3 T33: 0.2081 T12: -0.0053 REMARK 3 T13: -0.0224 T23: -0.0047 REMARK 3 L TENSOR REMARK 3 L11: 0.9586 L22: 2.0512 REMARK 3 L33: 1.1642 L12: -0.3070 REMARK 3 L13: 0.2533 L23: -0.3221 REMARK 3 S TENSOR REMARK 3 S11: -0.0102 S12: 0.0675 S13: -0.0403 REMARK 3 S21: -0.0203 S22: 0.0003 S23: -0.1490 REMARK 3 S31: 0.1450 S32: 0.1625 S33: -0.0000 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: (CHAIN B AND RESID 1:124 ) REMARK 3 ORIGIN FOR THE GROUP (A): 34.2213 -21.4234 -20.8516 REMARK 3 T TENSOR REMARK 3 T11: 0.2392 T22: 0.2409 REMARK 3 T33: 0.2632 T12: -0.0536 REMARK 3 T13: -0.0380 T23: 0.0286 REMARK 3 L TENSOR REMARK 3 L11: 2.7836 L22: 0.8032 REMARK 3 L33: 0.9264 L12: 1.1331 REMARK 3 L13: 0.2036 L23: 0.2462 REMARK 3 S TENSOR REMARK 3 S11: -0.0796 S12: 0.0996 S13: 0.0765 REMARK 3 S21: -0.0686 S22: 0.0363 S23: 0.1182 REMARK 3 S31: 0.0232 S32: -0.2541 S33: -0.0004 REMARK 3 TLS GROUP : 3 REMARK 3 SELECTION: (CHAIN A AND RESID 109:214 ) REMARK 3 ORIGIN FOR THE GROUP (A): 68.1138 -30.7292 -0.3928 REMARK 3 T TENSOR REMARK 3 T11: 0.1859 T22: 0.1928 REMARK 3 T33: 0.2030 T12: 0.0152 REMARK 3 T13: -0.0021 T23: 0.0047 REMARK 3 L TENSOR REMARK 3 L11: 2.5904 L22: 0.7992 REMARK 3 L33: 1.5699 L12: 0.7839 REMARK 3 L13: -0.5580 L23: -0.3684 REMARK 3 S TENSOR REMARK 3 S11: 0.0116 S12: -0.2331 S13: 0.0961 REMARK 3 S21: -0.0228 S22: -0.0374 S23: 0.0319 REMARK 3 S31: -0.0406 S32: 0.0723 S33: 0.0000 REMARK 3 TLS GROUP : 4 REMARK 3 SELECTION: (CHAIN A AND RESID 1:108 ) REMARK 3 ORIGIN FOR THE GROUP (A): 32.3114 -33.1371 -1.7404 REMARK 3 T TENSOR REMARK 3 T11: 0.1964 T22: 0.2546 REMARK 3 T33: 0.2173 T12: -0.0799 REMARK 3 T13: -0.0114 T23: -0.0009 REMARK 3 L TENSOR REMARK 3 L11: 2.2449 L22: 1.3076 REMARK 3 L33: 1.3966 L12: -0.3743 REMARK 3 L13: 0.6030 L23: -0.6596 REMARK 3 S TENSOR REMARK 3 S11: -0.0074 S12: -0.0681 S13: -0.0587 REMARK 3 S21: -0.0134 S22: -0.0291 S23: 0.0615 REMARK 3 S31: 0.0040 S32: -0.0929 S33: 0.0000 REMARK 3 TLS GROUP : 5 REMARK 3 SELECTION: (CHAIN H AND RESID 125:215 ) REMARK 3 ORIGIN FOR THE GROUP (A): 57.9217 -6.3580 -41.9207 REMARK 3 T TENSOR REMARK 3 T11: 0.3268 T22: 0.1528 REMARK 3 T33: 0.2602 T12: 0.0130 REMARK 3 T13: 0.0134 T23: 0.0167 REMARK 3 L TENSOR REMARK 3 L11: 0.5825 L22: 1.9355 REMARK 3 L33: 0.8326 L12: -0.4779 REMARK 3 L13: 0.6293 L23: -0.7336 REMARK 3 S TENSOR REMARK 3 S11: 0.0763 S12: 0.0025 S13: 0.0906 REMARK 3 S21: -0.2963 S22: -0.0355 S23: -0.1071 REMARK 3 S31: -0.0345 S32: -0.0166 S33: -0.0001 REMARK 3 TLS GROUP : 6 REMARK 3 SELECTION: (CHAIN H AND RESID 1:124 ) REMARK 3 ORIGIN FOR THE GROUP (A): 43.7625 -39.4233 -43.7740 REMARK 3 T TENSOR REMARK 3 T11: 0.2591 T22: 0.5028 REMARK 3 T33: 0.2667 T12: 0.0901 REMARK 3 T13: 0.0423 T23: 0.1234 REMARK 3 L TENSOR REMARK 3 L11: 1.1094 L22: 1.8796 REMARK 3 L33: 2.5894 L12: 0.0194 REMARK 3 L13: 1.4306 L23: -0.7260 REMARK 3 S TENSOR REMARK 3 S11: -0.1785 S12: -0.2618 S13: -0.0659 REMARK 3 S21: 0.1960 S22: 0.4232 S23: 0.2950 REMARK 3 S31: -0.2428 S32: -0.8784 S33: 0.0293 REMARK 3 TLS GROUP : 7 REMARK 3 SELECTION: (CHAIN L AND RESID 109:214 ) REMARK 3 ORIGIN FOR THE GROUP (A): 66.6392 -7.5669 -55.7150 REMARK 3 T TENSOR REMARK 3 T11: 0.5839 T22: 0.2160 REMARK 3 T33: 0.3351 T12: 0.0179 REMARK 3 T13: 0.1340 T23: 0.0211 REMARK 3 L TENSOR REMARK 3 L11: 1.3602 L22: 2.9731 REMARK 3 L33: 2.3485 L12: 0.1356 REMARK 3 L13: 0.2183 L23: -0.2135 REMARK 3 S TENSOR REMARK 3 S11: 0.0296 S12: 0.0692 S13: 0.0616 REMARK 3 S21: -0.6688 S22: -0.0459 S23: -0.4962 REMARK 3 S31: -0.0368 S32: 0.3519 S33: 0.0069 REMARK 3 TLS GROUP : 8 REMARK 3 SELECTION: (CHAIN L AND RESID 1:108 ) REMARK 3 ORIGIN FOR THE GROUP (A): 40.3373 -30.3782 -64.2895 REMARK 3 T TENSOR REMARK 3 T11: 0.3445 T22: 0.3751 REMARK 3 T33: 0.2459 T12: 0.0323 REMARK 3 T13: -0.0525 T23: 0.0338 REMARK 3 L TENSOR REMARK 3 L11: 1.7759 L22: 1.4629 REMARK 3 L33: 2.5468 L12: -0.0263 REMARK 3 L13: 1.2512 L23: -0.2123 REMARK 3 S TENSOR REMARK 3 S11: -0.2402 S12: -0.2305 S13: 0.0305 REMARK 3 S21: -0.0655 S22: 0.1755 S23: 0.2159 REMARK 3 S31: -0.4542 S32: -0.4041 S33: -0.0008 REMARK 3 TLS GROUP : 9 REMARK 3 SELECTION: (CHAIN P AND (RESID 2:7 OR RESID 8:8 ) ) REMARK 3 ORIGIN FOR THE GROUP (A): 37.2289 -53.2635 -51.8385 REMARK 3 T TENSOR REMARK 3 T11: 0.5973 T22: 0.6793 REMARK 3 T33: 0.6725 T12: -0.2257 REMARK 3 T13: -0.1094 T23: 0.2579 REMARK 3 L TENSOR REMARK 3 L11: 0.2094 L22: 0.4183 REMARK 3 L33: 0.1229 L12: 0.1866 REMARK 3 L13: 0.0990 L23: 0.0040 REMARK 3 S TENSOR REMARK 3 S11: -0.0119 S12: -0.1241 S13: -0.9012 REMARK 3 S21: 0.1148 S22: -0.0215 S23: 0.3143 REMARK 3 S31: 0.4340 S32: -0.0755 S33: 0.3879 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 4JFX 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 RCSB077995. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 31-OCT-12 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 7.5 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 : 83545 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.950 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 (%) : 99.9 REMARK 200 DATA REDUNDANCY : 4.100 REMARK 200 R MERGE (I) : 0.09700 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 9.3000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.95 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.02 REMARK 200 COMPLETENESS FOR SHELL (%) : 100.0 REMARK 200 DATA REDUNDANCY IN SHELL : 4.10 REMARK 200 R MERGE FOR SHELL (I) : 0.66800 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: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 58.13 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.94 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 20% PEG3350, 0.2M KCL, PH 7.5, VAPOR REMARK 280 DIFFUSION, HANGING DROP, TEMPERATURE 278K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 32 2 1 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -Y,X-Y,Z+2/3 REMARK 290 3555 -X+Y,-X,Z+1/3 REMARK 290 4555 Y,X,-Z REMARK 290 5555 X-Y,-Y,-Z+1/3 REMARK 290 6555 -X,-X+Y,-Z+2/3 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 -0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 2 0.866025 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 56.86267 REMARK 290 SMTRY1 3 -0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 3 -0.866025 -0.500000 0.000000 0.00000 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 28.43133 REMARK 290 SMTRY1 4 -0.500000 0.866025 0.000000 0.00000 REMARK 290 SMTRY2 4 0.866025 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 5 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 5 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 28.43133 REMARK 290 SMTRY1 6 -0.500000 -0.866025 0.000000 0.00000 REMARK 290 SMTRY2 6 -0.866025 0.500000 0.000000 0.00000 REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 56.86267 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: DIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 3810 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 20290 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -21.0 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 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: 4880 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 19910 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -25.0 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 375 REMARK 375 SPECIAL POSITION REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL REMARK 375 POSITIONS. REMARK 375 REMARK 375 ATOM RES CSSEQI REMARK 375 HOH L 417 LIES ON A SPECIAL POSITION. 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 B 128 REMARK 465 LYS B 129 REMARK 465 SER B 130 REMARK 465 THR B 131 REMARK 465 HIS B 220 REMARK 465 THR B 221 REMARK 465 ALA B 222 REMARK 465 THR B 223 REMARK 465 GLY B 224 REMARK 465 ALA B 225 REMARK 465 GLU H -2 REMARK 465 ILE H -1 REMARK 465 SER H 0 REMARK 465 SER H 130 REMARK 465 THR H 131 REMARK 465 SER H 132 REMARK 465 CYS H 216 REMARK 465 ASP H 217 REMARK 465 LYS H 218 REMARK 465 SER H 219 REMARK 465 HIS H 220 REMARK 465 THR H 221 REMARK 465 ALA H 222 REMARK 465 THR H 223 REMARK 465 GLY H 224 REMARK 465 ALA H 225 REMARK 465 GLY P -2 REMARK 465 GLU P -1 REMARK 465 LYS P 0 REMARK 465 LYS P 1 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 50 137.69 -39.69 REMARK 500 THR B 191 -60.13 -109.78 REMARK 500 ASP L 31 18.60 59.54 REMARK 500 GLU L 50 133.83 -36.30 REMARK 500 THR H 191 -58.65 -122.64 REMARK 500 VAL P 6 -52.88 -120.35 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 PG4 A 301 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PG4 L 301 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC3 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: 4JFY RELATED DB: PDB REMARK 900 RELATED ID: 4JFZ RELATED DB: PDB REMARK 900 RELATED ID: 4JG0 RELATED DB: PDB REMARK 900 RELATED ID: 4JG1 RELATED DB: PDB