REMARK 2 REMARK 2 RESOLUTION. 2.64 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX (PHENIX.REFINE: 1.7.1_743) 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) : 2.64 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 43.46 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.370 REMARK 3 COMPLETENESS FOR RANGE (%) : 98.5 REMARK 3 NUMBER OF REFLECTIONS : 17571 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.234 REMARK 3 R VALUE (WORKING SET) : 0.231 REMARK 3 FREE R VALUE : 0.279 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.090 REMARK 3 FREE R VALUE TEST SET COUNT : 895 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 43.4618 - 4.7901 1.00 2886 152 0.2263 0.2334 REMARK 3 2 4.7901 - 3.8028 1.00 2824 152 0.1958 0.2596 REMARK 3 3 3.8028 - 3.3223 1.00 2811 144 0.2270 0.2586 REMARK 3 4 3.3223 - 3.0186 1.00 2809 141 0.2408 0.2999 REMARK 3 5 3.0186 - 2.8023 0.99 2760 150 0.2686 0.3787 REMARK 3 6 2.8023 - 2.6370 0.93 2586 156 0.3005 0.3493 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 : 42.79 REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.870 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 27.190 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 33.00 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 42.96 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : 2.02460 REMARK 3 B22 (A**2) : 0.56340 REMARK 3 B33 (A**2) : -12.07170 REMARK 3 B12 (A**2) : 0.00000 REMARK 3 B13 (A**2) : 4.72910 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 : 0.003 4294 REMARK 3 ANGLE : 0.664 5833 REMARK 3 CHIRALITY : 0.048 635 REMARK 3 PLANARITY : 0.005 752 REMARK 3 DIHEDRAL : 13.506 1534 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 15 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: chain 'C' and (resseq 28:49) REMARK 3 ORIGIN FOR THE GROUP (A): 23.3552-501.1977 72.6974 REMARK 3 T TENSOR REMARK 3 T11: 0.2463 T22: 0.5844 REMARK 3 T33: 0.5444 T12: 0.1554 REMARK 3 T13: 0.1361 T23: 0.3056 REMARK 3 L TENSOR REMARK 3 L11: 0.4806 L22: 0.6314 REMARK 3 L33: 0.5424 L12: 0.2524 REMARK 3 L13: 0.0503 L23: -0.1175 REMARK 3 S TENSOR REMARK 3 S11: -0.3251 S12: -0.8691 S13: -0.9243 REMARK 3 S21: 0.3312 S22: 0.2486 S23: 0.0859 REMARK 3 S31: 0.1196 S32: 0.1159 S33: 0.4851 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: chain 'C' and (resseq 50:59) REMARK 3 ORIGIN FOR THE GROUP (A): 3.3764-512.5104 77.0415 REMARK 3 T TENSOR REMARK 3 T11: 0.7537 T22: 0.2195 REMARK 3 T33: 0.6914 T12: -0.3325 REMARK 3 T13: 0.4615 T23: -0.0265 REMARK 3 L TENSOR REMARK 3 L11: 0.0323 L22: 2.5014 REMARK 3 L33: 1.1640 L12: 0.2873 REMARK 3 L13: -0.1531 L23: -1.3724 REMARK 3 S TENSOR REMARK 3 S11: -0.0773 S12: -0.1509 S13: -0.2949 REMARK 3 S21: 0.2197 S22: -0.2231 S23: 0.0531 REMARK 3 S31: 0.0348 S32: 0.0533 S33: -0.5437 REMARK 3 TLS GROUP : 3 REMARK 3 SELECTION: chain 'C' and (resseq 60:99) REMARK 3 ORIGIN FOR THE GROUP (A): 11.1575-495.7564 75.6066 REMARK 3 T TENSOR REMARK 3 T11: 0.1755 T22: 0.1990 REMARK 3 T33: 0.1597 T12: 0.0400 REMARK 3 T13: 0.0267 T23: -0.0200 REMARK 3 L TENSOR REMARK 3 L11: 2.0535 L22: 0.1273 REMARK 3 L33: 1.5070 L12: -0.0639 REMARK 3 L13: -0.8973 L23: 0.1199 REMARK 3 S TENSOR REMARK 3 S11: -0.0681 S12: -0.6355 S13: -0.1713 REMARK 3 S21: 0.2057 S22: -0.0011 S23: -0.1058 REMARK 3 S31: 0.4487 S32: 0.3570 S33: -0.0517 REMARK 3 TLS GROUP : 4 REMARK 3 SELECTION: chain 'C' and (resseq 100:109) REMARK 3 ORIGIN FOR THE GROUP (A): 0.2749-504.2808 67.2701 REMARK 3 T TENSOR REMARK 3 T11: 0.7411 T22: 0.2662 REMARK 3 T33: 0.2014 T12: -0.4221 REMARK 3 T13: 0.3461 T23: 0.0739 REMARK 3 L TENSOR REMARK 3 L11: 0.6090 L22: 0.7346 REMARK 3 L33: 0.6423 L12: -0.0971 REMARK 3 L13: -0.3920 L23: -0.4648 REMARK 3 S TENSOR REMARK 3 S11: -0.0297 S12: 0.1426 S13: 0.1029 REMARK 3 S21: -0.1357 S22: 0.1162 S23: 0.1178 REMARK 3 S31: 0.1518 S32: -0.2418 S33: 0.0113 REMARK 3 TLS GROUP : 5 REMARK 3 SELECTION: chain 'C' and (resseq 110:123) REMARK 3 ORIGIN FOR THE GROUP (A): 8.4963-492.4840 66.3488 REMARK 3 T TENSOR REMARK 3 T11: 0.0357 T22: 0.0688 REMARK 3 T33: 0.2367 T12: -0.1708 REMARK 3 T13: 0.0132 T23: 0.0643 REMARK 3 L TENSOR REMARK 3 L11: 0.3367 L22: 0.1593 REMARK 3 L33: 0.1938 L12: -0.1063 REMARK 3 L13: 0.0354 L23: 0.1344 REMARK 3 S TENSOR REMARK 3 S11: -0.0288 S12: 0.2162 S13: -0.0292 REMARK 3 S21: 0.0005 S22: 0.1711 S23: 0.0466 REMARK 3 S31: 0.0357 S32: -0.0810 S33: 0.2486 REMARK 3 TLS GROUP : 6 REMARK 3 SELECTION: chain 'A' and (resseq 1:102) REMARK 3 ORIGIN FOR THE GROUP (A): 6.7144-488.3222 37.1559 REMARK 3 T TENSOR REMARK 3 T11: 0.2612 T22: 0.1842 REMARK 3 T33: 0.2408 T12: -0.2928 REMARK 3 T13: 0.0419 T23: -0.0936 REMARK 3 L TENSOR REMARK 3 L11: 0.4877 L22: 0.5523 REMARK 3 L33: 0.3507 L12: 0.0986 REMARK 3 L13: -0.1283 L23: 0.2964 REMARK 3 S TENSOR REMARK 3 S11: 0.0765 S12: -0.3209 S13: 0.2325 REMARK 3 S21: -0.4544 S22: 0.1625 S23: 0.0234 REMARK 3 S31: -0.6306 S32: 0.3414 S33: 0.0638 REMARK 3 TLS GROUP : 7 REMARK 3 SELECTION: chain 'A' and (resseq 103:113) REMARK 3 ORIGIN FOR THE GROUP (A): -0.8069-486.9708 15.8124 REMARK 3 T TENSOR REMARK 3 T11: 0.4721 T22: 0.3742 REMARK 3 T33: 0.2968 T12: -0.1435 REMARK 3 T13: -0.0753 T23: 0.1200 REMARK 3 L TENSOR REMARK 3 L11: 0.6539 L22: 0.5057 REMARK 3 L33: 0.4154 L12: -0.2218 REMARK 3 L13: -0.1453 L23: 0.4589 REMARK 3 S TENSOR REMARK 3 S11: 0.1664 S12: -0.1284 S13: -0.2926 REMARK 3 S21: -0.3598 S22: 0.5182 S23: 0.1656 REMARK 3 S31: 0.2119 S32: -0.4603 S33: -0.1389 REMARK 3 TLS GROUP : 8 REMARK 3 SELECTION: chain 'A' and (resseq 114:150) REMARK 3 ORIGIN FOR THE GROUP (A): -11.7899-503.9777 8.7040 REMARK 3 T TENSOR REMARK 3 T11: 0.5012 T22: 0.1856 REMARK 3 T33: 0.3007 T12: -0.0606 REMARK 3 T13: -0.0814 T23: 0.0709 REMARK 3 L TENSOR REMARK 3 L11: 0.9296 L22: 2.8209 REMARK 3 L33: 0.4654 L12: 0.9163 REMARK 3 L13: -0.0066 L23: 0.4472 REMARK 3 S TENSOR REMARK 3 S11: -0.2751 S12: -0.0333 S13: -0.0378 REMARK 3 S21: -0.6936 S22: 0.2512 S23: 0.3293 REMARK 3 S31: -0.3230 S32: -0.3405 S33: -0.0827 REMARK 3 TLS GROUP : 9 REMARK 3 SELECTION: chain 'A' and (resseq 151:214) REMARK 3 ORIGIN FOR THE GROUP (A): -14.8855-502.1911 9.4377 REMARK 3 T TENSOR REMARK 3 T11: 0.5665 T22: 0.2971 REMARK 3 T33: 0.3333 T12: -0.0341 REMARK 3 T13: -0.3519 T23: 0.1545 REMARK 3 L TENSOR REMARK 3 L11: 1.3476 L22: 0.8442 REMARK 3 L33: 0.9622 L12: 0.7262 REMARK 3 L13: 0.2090 L23: 0.5693 REMARK 3 S TENSOR REMARK 3 S11: 0.2944 S12: 0.2654 S13: 0.2095 REMARK 3 S21: -0.6131 S22: 0.1278 S23: 0.5664 REMARK 3 S31: 0.0642 S32: -0.0621 S33: 0.1430 REMARK 3 TLS GROUP : 10 REMARK 3 SELECTION: chain 'B' and (resseq 215:231) REMARK 3 ORIGIN FOR THE GROUP (A): 8.4976-515.4814 36.5769 REMARK 3 T TENSOR REMARK 3 T11: 0.1641 T22: 0.1072 REMARK 3 T33: 0.0766 T12: 0.0683 REMARK 3 T13: 0.0255 T23: 0.0379 REMARK 3 L TENSOR REMARK 3 L11: 2.6238 L22: 1.5710 REMARK 3 L33: 1.8992 L12: 0.7016 REMARK 3 L13: 0.7113 L23: 0.2703 REMARK 3 S TENSOR REMARK 3 S11: -0.0321 S12: -0.0188 S13: -0.4507 REMARK 3 S21: -0.0393 S22: -0.0493 S23: -0.1280 REMARK 3 S31: 0.1119 S32: 0.2668 S33: -0.1249 REMARK 3 TLS GROUP : 11 REMARK 3 SELECTION: chain 'B' and (resseq 232:246) REMARK 3 ORIGIN FOR THE GROUP (A): 17.2706-510.4653 44.8143 REMARK 3 T TENSOR REMARK 3 T11: 0.1755 T22: 0.3656 REMARK 3 T33: 0.2058 T12: -0.0582 REMARK 3 T13: -0.0066 T23: -0.1155 REMARK 3 L TENSOR REMARK 3 L11: 0.4899 L22: 0.4152 REMARK 3 L33: 0.6961 L12: -0.2769 REMARK 3 L13: 0.2835 L23: -0.0206 REMARK 3 S TENSOR REMARK 3 S11: -0.0794 S12: 0.0921 S13: -0.0098 REMARK 3 S21: 0.1270 S22: 0.1494 S23: -0.2928 REMARK 3 S31: 0.1448 S32: 0.2165 S33: -0.0390 REMARK 3 TLS GROUP : 12 REMARK 3 SELECTION: chain 'B' and (resseq 247:317) REMARK 3 ORIGIN FOR THE GROUP (A): 6.2289-508.6745 45.8106 REMARK 3 T TENSOR REMARK 3 T11: 0.0591 T22: 0.1673 REMARK 3 T33: 0.0905 T12: -0.0049 REMARK 3 T13: 0.0513 T23: -0.0385 REMARK 3 L TENSOR REMARK 3 L11: 0.4721 L22: 1.5724 REMARK 3 L33: 0.8947 L12: 0.3941 REMARK 3 L13: 0.0944 L23: -0.1364 REMARK 3 S TENSOR REMARK 3 S11: -0.1264 S12: 0.0329 S13: 0.2325 REMARK 3 S21: -0.0105 S22: 0.0425 S23: 0.1416 REMARK 3 S31: 0.0023 S32: -0.1485 S33: -0.0030 REMARK 3 TLS GROUP : 13 REMARK 3 SELECTION: chain 'B' and (resseq 318:348) REMARK 3 ORIGIN FOR THE GROUP (A): 8.6095-504.5276 42.5512 REMARK 3 T TENSOR REMARK 3 T11: -0.0152 T22: 0.1749 REMARK 3 T33: 0.1058 T12: -0.0067 REMARK 3 T13: -0.0172 T23: 0.0083 REMARK 3 L TENSOR REMARK 3 L11: 0.5335 L22: 0.9656 REMARK 3 L33: 0.4832 L12: 0.3714 REMARK 3 L13: 0.4431 L23: -0.0702 REMARK 3 S TENSOR REMARK 3 S11: -0.2021 S12: 0.1041 S13: -0.1504 REMARK 3 S21: -0.4422 S22: 0.0192 S23: -0.1565 REMARK 3 S31: -0.0873 S32: 0.0545 S33: 0.0263 REMARK 3 TLS GROUP : 14 REMARK 3 SELECTION: chain 'B' and (resseq 349:363) REMARK 3 ORIGIN FOR THE GROUP (A): -7.8053-507.6900 -1.5622 REMARK 3 T TENSOR REMARK 3 T11: 0.8783 T22: 0.6186 REMARK 3 T33: 0.3382 T12: -0.0019 REMARK 3 T13: 0.0651 T23: 0.2005 REMARK 3 L TENSOR REMARK 3 L11: 1.6818 L22: 3.8424 REMARK 3 L33: 1.5731 L12: 0.7143 REMARK 3 L13: 0.0484 L23: -1.9863 REMARK 3 S TENSOR REMARK 3 S11: 0.0254 S12: 0.6300 S13: 0.5137 REMARK 3 S21: -0.3376 S22: 0.4403 S23: 0.5695 REMARK 3 S31: -0.3541 S32: -0.4463 S33: -0.0591 REMARK 3 TLS GROUP : 15 REMARK 3 SELECTION: chain 'B' and (resseq 364:445) REMARK 3 ORIGIN FOR THE GROUP (A): 0.2765-511.3546 7.7839 REMARK 3 T TENSOR REMARK 3 T11: 0.6424 T22: 0.2115 REMARK 3 T33: 0.2517 T12: -0.0884 REMARK 3 T13: 0.1535 T23: 0.0086 REMARK 3 L TENSOR REMARK 3 L11: 0.6078 L22: 1.1682 REMARK 3 L33: 1.2718 L12: 0.3077 REMARK 3 L13: -0.4139 L23: -0.5080 REMARK 3 S TENSOR REMARK 3 S11: -0.2071 S12: 0.1477 S13: -0.0600 REMARK 3 S21: -1.2342 S22: -0.0029 S23: -0.2225 REMARK 3 S31: -0.0109 S32: 0.4073 S33: -0.0334 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 4ERS COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 27-APR-12. REMARK 100 THE RCSB ID CODE IS RCSB071988. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 01-APR-10 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 8.5 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : ALS REMARK 200 BEAMLINE : 5.0.1 REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.9774 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : ADSC QUANTUM 315R REMARK 200 INTENSITY-INTEGRATION SOFTWARE : XSCALE REMARK 200 DATA SCALING SOFTWARE : SCALA REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 17586 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.637 REMARK 200 RESOLUTION RANGE LOW (A) : 43.468 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 99.3 REMARK 200 DATA REDUNDANCY : 3.900 REMARK 200 R MERGE (I) : NULL REMARK 200 R SYM (I) : 0.10800 REMARK 200 FOR THE DATA SET : 14.4000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.64 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.79 REMARK 200 COMPLETENESS FOR SHELL (%) : 97.3 REMARK 200 DATA REDUNDANCY IN SHELL : 3.80 REMARK 200 R MERGE FOR SHELL (I) : 0.39100 REMARK 200 R SYM FOR SHELL (I) : 0.39100 REMARK 200 FOR SHELL : 1.900 REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT REMARK 200 SOFTWARE USED: PHASER REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 51.48 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.53 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1M TRIS PH 8.5, 0.2M SODIUM REMARK 280 CHLORIDE, 25% (W/V) PEG3350, VAPOR DIFFUSION 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 31.12500 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 APPLY THE FOLLOWING TO CHAINS: A 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 APPLY THE FOLLOWING TO CHAINS: L, H REMARK 350 BIOMT1 2 -1.000000 0.000000 0.000000 -7.15580 REMARK 350 BIOMT2 2 0.000000 1.000000 0.000000 31.12500 REMARK 350 BIOMT3 2 0.000000 0.000000 -1.000000 104.69574 REMARK 350 REMARK 350 BIOMOLECULE: 2 REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TRIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 4430 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 27070 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -23.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: L, H, A 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 MET A 29 CG SD CE REMARK 470 LYS A 35 CG CD CE NZ REMARK 470 LYS A 37 CG CD CE NZ 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 CG ASN A 78 C1 NAG A 201 1.72 REMARK 500 ND2 ASN A 78 O5 NAG A 201 1.73 REMARK 500 OD1 ASN A 78 C1 NAG A 201 2.18 REMARK 500 REMARK 500 REMARK: NULL 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 GLY H 269 N - CA - C ANGL. DEV. = -22.7 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 ARG L 30 -124.85 54.66 REMARK 500 ASP L 32 30.36 -81.90 REMARK 500 ALA L 51 -59.23 71.42 REMARK 500 TYR L 140 139.90 -175.49 REMARK 500 SER L 203 132.20 -172.49 REMARK 500 ARG L 211 17.45 52.46 REMARK 500 PRO H 255 -54.52 -29.59 REMARK 500 TYR H 266 -162.62 -108.41 REMARK 500 ARG H 281 -38.50 -137.67 REMARK 500 ASN H 291 57.96 39.08 REMARK 500 SER H 356 -5.83 87.91 REMARK 500 SER H 357 -127.66 47.39 REMARK 500 SER H 359 -164.71 -101.29 REMARK 500 THR H 360 130.59 -170.05 REMARK 500 PHE H 375 135.74 -172.65 REMARK 500 SER H 444 -90.49 -118.76 REMARK 500 LYS A 64 -9.76 84.04 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CHIRAL CENTERS REMARK 500 REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE REMARK 500 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,A1,6X,F5.1,6X,A1,10X,A1,3X,A16) REMARK 500 REMARK 500 M RES CSSEQI IMPROPER EXPECTED FOUND DETAILS REMARK 500 ASP H 268 23.2 L L OUTSIDE RANGE 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 NAG A 201 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG A 202