REMARK 2 REMARK 2 RESOLUTION. 3.30 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX (PHENIX.REFINE: DEV_755) 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) : 3.30 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 31.54 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.000 REMARK 3 COMPLETENESS FOR RANGE (%) : 86.4 REMARK 3 NUMBER OF REFLECTIONS : 30833 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.230 REMARK 3 R VALUE (WORKING SET) : 0.227 REMARK 3 FREE R VALUE : 0.283 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 4.970 REMARK 3 FREE R VALUE TEST SET COUNT : 1532 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 31.5381 - 7.3054 0.79 2603 132 0.2057 0.2581 REMARK 3 2 7.3054 - 5.8104 0.86 2695 152 0.1975 0.2384 REMARK 3 3 5.8104 - 5.0793 0.87 2689 153 0.2035 0.2832 REMARK 3 4 5.0793 - 4.6165 0.85 2643 137 0.1816 0.2708 REMARK 3 5 4.6165 - 4.2865 0.86 2614 135 0.1907 0.1988 REMARK 3 6 4.2865 - 4.0343 0.87 2633 152 0.2029 0.2591 REMARK 3 7 4.0343 - 3.8326 0.89 2693 151 0.2414 0.3227 REMARK 3 8 3.8326 - 3.6660 0.88 2693 131 0.2591 0.3302 REMARK 3 9 3.6660 - 3.5251 0.89 2700 138 0.2876 0.3503 REMARK 3 10 3.5251 - 3.4036 0.89 2695 133 0.3248 0.3898 REMARK 3 11 3.4036 - 3.2973 0.87 2643 118 0.3487 0.4315 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL REMARK 3 SOLVENT RADIUS : 1.10 REMARK 3 SHRINKAGE RADIUS : 0.83 REMARK 3 K_SOL : 0.26 REMARK 3 B_SOL : 21.23 REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.970 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 34.980 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) : 5.82210 REMARK 3 B22 (A**2) : 5.82210 REMARK 3 B33 (A**2) : -11.64410 REMARK 3 B12 (A**2) : 0.00000 REMARK 3 B13 (A**2) : -0.00000 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 : 0.004 11769 REMARK 3 ANGLE : 0.795 16061 REMARK 3 CHIRALITY : 0.054 1799 REMARK 3 PLANARITY : 0.003 2085 REMARK 3 DIHEDRAL : 12.842 4205 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 12 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: chain F and resid 1:122 REMARK 3 ORIGIN FOR THE GROUP (A): 79.5027 -47.5334 59.0273 REMARK 3 T TENSOR REMARK 3 T11: 0.5788 T22: 0.2806 REMARK 3 T33: 0.5956 T12: 0.0332 REMARK 3 T13: -0.1820 T23: 0.1173 REMARK 3 L TENSOR REMARK 3 L11: 0.1602 L22: 0.3019 REMARK 3 L33: 0.0999 L12: 0.1389 REMARK 3 L13: -0.0931 L23: 0.0304 REMARK 3 S TENSOR REMARK 3 S11: 0.0837 S12: -0.0998 S13: 0.0225 REMARK 3 S21: 0.2726 S22: 0.1292 S23: 0.5017 REMARK 3 S31: 0.1939 S32: 0.0247 S33: 0.0530 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: chain F and resid 123:220 REMARK 3 ORIGIN FOR THE GROUP (A): 87.6546 -70.8114 85.4020 REMARK 3 T TENSOR REMARK 3 T11: 0.4028 T22: 0.4234 REMARK 3 T33: 0.4430 T12: 0.0876 REMARK 3 T13: -0.0982 T23: 0.3875 REMARK 3 L TENSOR REMARK 3 L11: 0.0488 L22: 0.0958 REMARK 3 L33: 0.0908 L12: 0.0359 REMARK 3 L13: -0.0003 L23: 0.0760 REMARK 3 S TENSOR REMARK 3 S11: 0.1166 S12: -0.0936 S13: -0.2841 REMARK 3 S21: -0.2373 S22: 0.0092 S23: 0.1550 REMARK 3 S31: -0.1336 S32: 0.0187 S33: 0.1106 REMARK 3 TLS GROUP : 3 REMARK 3 SELECTION: chain B and resid 225:323 REMARK 3 ORIGIN FOR THE GROUP (A): 69.4371 -12.9667 30.2995 REMARK 3 T TENSOR REMARK 3 T11: 0.4907 T22: 0.4345 REMARK 3 T33: 0.5247 T12: -0.0326 REMARK 3 T13: -0.0501 T23: 0.0568 REMARK 3 L TENSOR REMARK 3 L11: 3.4000 L22: 3.2645 REMARK 3 L33: 2.9748 L12: -0.2783 REMARK 3 L13: 2.3070 L23: -1.6634 REMARK 3 S TENSOR REMARK 3 S11: -0.0225 S12: -0.2220 S13: -0.3126 REMARK 3 S21: 0.0353 S22: 0.2906 S23: 0.6295 REMARK 3 S31: 0.0576 S32: -0.7082 S33: -0.2802 REMARK 3 TLS GROUP : 4 REMARK 3 SELECTION: chain B and resid 324:538 REMARK 3 ORIGIN FOR THE GROUP (A): 72.2559 -12.4456 35.9097 REMARK 3 T TENSOR REMARK 3 T11: 0.3094 T22: 0.2292 REMARK 3 T33: 0.5272 T12: -0.0622 REMARK 3 T13: -0.0551 T23: 0.0045 REMARK 3 L TENSOR REMARK 3 L11: 2.0361 L22: 1.6854 REMARK 3 L33: 2.2179 L12: -0.2140 REMARK 3 L13: 0.4042 L23: -0.7844 REMARK 3 S TENSOR REMARK 3 S11: 0.0722 S12: 0.2028 S13: -0.4007 REMARK 3 S21: 0.1434 S22: 0.0849 S23: 0.5703 REMARK 3 S31: 0.0302 S32: -0.1075 S33: -0.1234 REMARK 3 TLS GROUP : 5 REMARK 3 SELECTION: chain H and resid 1:105 REMARK 3 ORIGIN FOR THE GROUP (A): 107.8853 -19.8138 -15.9685 REMARK 3 T TENSOR REMARK 3 T11: 0.4970 T22: 0.9051 REMARK 3 T33: 0.4875 T12: 0.0733 REMARK 3 T13: -0.0050 T23: -0.2783 REMARK 3 L TENSOR REMARK 3 L11: 0.0222 L22: 0.0578 REMARK 3 L33: 0.0101 L12: -0.0312 REMARK 3 L13: -0.0106 L23: 0.0195 REMARK 3 S TENSOR REMARK 3 S11: -0.1018 S12: 0.3189 S13: -0.2001 REMARK 3 S21: 0.0591 S22: 0.0449 S23: 0.1160 REMARK 3 S31: 0.0302 S32: 0.0760 S33: 0.0091 REMARK 3 TLS GROUP : 6 REMARK 3 SELECTION: chain H and resid 106:215 REMARK 3 ORIGIN FOR THE GROUP (A): 141.9560 -29.6926 -27.8582 REMARK 3 T TENSOR REMARK 3 T11: 0.4740 T22: 0.4929 REMARK 3 T33: 0.4988 T12: 0.1452 REMARK 3 T13: 0.0026 T23: -0.0237 REMARK 3 L TENSOR REMARK 3 L11: 0.2635 L22: 0.0314 REMARK 3 L33: 0.1125 L12: 0.0890 REMARK 3 L13: 0.1402 L23: 0.0465 REMARK 3 S TENSOR REMARK 3 S11: 0.2272 S12: 0.0232 S13: -0.2215 REMARK 3 S21: 0.0453 S22: 0.0428 S23: -0.2181 REMARK 3 S31: 0.0185 S32: -0.3866 S33: 0.0187 REMARK 3 TLS GROUP : 7 REMARK 3 SELECTION: chain E and resid 1:122 REMARK 3 ORIGIN FOR THE GROUP (A): 120.1486 -6.3617 -4.3000 REMARK 3 T TENSOR REMARK 3 T11: 0.7357 T22: 0.7237 REMARK 3 T33: 0.4598 T12: 0.0361 REMARK 3 T13: 0.0548 T23: -0.1518 REMARK 3 L TENSOR REMARK 3 L11: 0.1846 L22: 0.1283 REMARK 3 L33: 0.1024 L12: 0.0937 REMARK 3 L13: -0.0509 L23: -0.1248 REMARK 3 S TENSOR REMARK 3 S11: 0.0781 S12: 0.3015 S13: 0.2400 REMARK 3 S21: 0.2013 S22: -0.0103 S23: 0.2141 REMARK 3 S31: 0.0043 S32: 0.1943 S33: 0.0050 REMARK 3 TLS GROUP : 8 REMARK 3 SELECTION: chain E and resid 123:220 REMARK 3 ORIGIN FOR THE GROUP (A): 143.1279 -14.6166 -30.9143 REMARK 3 T TENSOR REMARK 3 T11: 0.6449 T22: 0.5617 REMARK 3 T33: 0.1770 T12: 0.1073 REMARK 3 T13: 0.1972 T23: -0.0965 REMARK 3 L TENSOR REMARK 3 L11: 0.0371 L22: 0.1118 REMARK 3 L33: 0.0530 L12: 0.0515 REMARK 3 L13: 0.0358 L23: 0.0357 REMARK 3 S TENSOR REMARK 3 S11: -0.0988 S12: -0.2743 S13: 0.1103 REMARK 3 S21: -0.1170 S22: 0.0837 S23: -0.0191 REMARK 3 S31: -0.0643 S32: 0.0767 S33: -0.0132 REMARK 3 TLS GROUP : 9 REMARK 3 SELECTION: chain A and resid 225:323 REMARK 3 ORIGIN FOR THE GROUP (A): 85.9928 3.5504 25.3253 REMARK 3 T TENSOR REMARK 3 T11: 0.5004 T22: 0.1853 REMARK 3 T33: 0.2265 T12: -0.0382 REMARK 3 T13: 0.0293 T23: -0.0590 REMARK 3 L TENSOR REMARK 3 L11: 0.0980 L22: 0.0968 REMARK 3 L33: 0.0104 L12: 0.0887 REMARK 3 L13: 0.0247 L23: 0.0102 REMARK 3 S TENSOR REMARK 3 S11: 0.1393 S12: -0.0682 S13: -0.0158 REMARK 3 S21: 0.0581 S22: 0.0378 S23: -0.0610 REMARK 3 S31: -0.3272 S32: 0.1280 S33: 0.0335 REMARK 3 TLS GROUP : 10 REMARK 3 SELECTION: chain A and resid 324:538 REMARK 3 ORIGIN FOR THE GROUP (A): 84.9593 0.8847 20.3636 REMARK 3 T TENSOR REMARK 3 T11: 0.3018 T22: -0.1997 REMARK 3 T33: 0.2656 T12: 0.0001 REMARK 3 T13: 0.0228 T23: -0.0261 REMARK 3 L TENSOR REMARK 3 L11: 0.5735 L22: 0.2035 REMARK 3 L33: 0.2977 L12: 0.1016 REMARK 3 L13: 0.0817 L23: -0.0783 REMARK 3 S TENSOR REMARK 3 S11: 0.1870 S12: 0.5740 S13: 0.1580 REMARK 3 S21: 0.0909 S22: 0.0710 S23: -0.1083 REMARK 3 S31: -0.2652 S32: 0.2599 S33: 0.2860 REMARK 3 TLS GROUP : 11 REMARK 3 SELECTION: chain G and resid 1:105 REMARK 3 ORIGIN FOR THE GROUP (A): 92.8201 -35.3999 71.0682 REMARK 3 T TENSOR REMARK 3 T11: 0.6025 T22: 0.3424 REMARK 3 T33: 0.5070 T12: 0.0894 REMARK 3 T13: -0.1947 T23: 0.0756 REMARK 3 L TENSOR REMARK 3 L11: 0.2175 L22: 0.0133 REMARK 3 L33: 0.1202 L12: 0.0448 REMARK 3 L13: 0.1598 L23: 0.0281 REMARK 3 S TENSOR REMARK 3 S11: -0.0234 S12: 0.1007 S13: 0.0479 REMARK 3 S21: 0.2465 S22: -0.0320 S23: -0.0399 REMARK 3 S31: 0.0167 S32: 0.2735 S33: 0.0294 REMARK 3 TLS GROUP : 12 REMARK 3 SELECTION: chain G and resid 106:215 REMARK 3 ORIGIN FOR THE GROUP (A): 102.7721 -69.5480 82.6632 REMARK 3 T TENSOR REMARK 3 T11: 0.3645 T22: 0.0576 REMARK 3 T33: 0.6969 T12: 0.1326 REMARK 3 T13: 0.0308 T23: 0.2023 REMARK 3 L TENSOR REMARK 3 L11: 0.0338 L22: 0.1386 REMARK 3 L33: 0.2715 L12: 0.0357 REMARK 3 L13: 0.0371 L23: 0.1497 REMARK 3 S TENSOR REMARK 3 S11: 0.1636 S12: -0.0246 S13: -0.2808 REMARK 3 S21: -0.0395 S22: 0.1528 S23: -0.1344 REMARK 3 S31: -0.2970 S32: -0.1296 S33: 0.1876 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 A and (resseq 225:345 or resseq REMARK 3 351:538 ) REMARK 3 SELECTION : chain B and (resseq 225:345 or resseq REMARK 3 351:538 ) REMARK 3 ATOM PAIRS NUMBER : 2397 REMARK 3 RMSD : 0.021 REMARK 3 NCS GROUP : 2 REMARK 3 NCS OPERATOR : 1 REMARK 3 REFERENCE SELECTION: chain F and (resseq 1:220 ) REMARK 3 SELECTION : chain E and (resseq 1:220 ) REMARK 3 ATOM PAIRS NUMBER : 1643 REMARK 3 RMSD : 0.020 REMARK 3 NCS GROUP : 3 REMARK 3 NCS OPERATOR : 1 REMARK 3 REFERENCE SELECTION: chain G and (resseq 1:215 ) REMARK 3 SELECTION : chain H and (resseq 1:215 ) REMARK 3 ATOM PAIRS NUMBER : 1671 REMARK 3 RMSD : 0.018 REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 3V7A COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 06-JAN-12. REMARK 100 THE RCSB ID CODE IS RCSB069684. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 10-AUG-10 REMARK 200 TEMPERATURE (KELVIN) : 298 REMARK 200 PH : 5.5 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : APS REMARK 200 BEAMLINE : 22-BM REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : MARMOSAIC 225 MM CCD REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000 REMARK 200 DATA SCALING SOFTWARE : SCALEPACK REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 30833 REMARK 200 RESOLUTION RANGE HIGH (A) : 3.297 REMARK 200 RESOLUTION RANGE LOW (A) : 31.537 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : NULL 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: PHASES REMARK 200 STARTING MODEL: 3ONU FOR P DOMAIN, I.E., CHAINS A AND B AND 1WEJ REMARK 200 FOR FAB, I.E., CHAINS D,E, F, G REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 64.76 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.49 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 40% V/V PEG 400, 5% W/V PEG 3350, AND REMARK 280 0.1 M ACETIC ACID PH 5.5, VAPOR DIFFUSION, HANGING DROP, REMARK 280 TEMPERATURE 298.0K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 43 2 2 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,-Y,Z+1/2 REMARK 290 3555 -Y,X,Z+3/4 REMARK 290 4555 Y,-X,Z+1/4 REMARK 290 5555 -X,Y,-Z REMARK 290 6555 X,-Y,-Z+1/2 REMARK 290 7555 Y,X,-Z+1/4 REMARK 290 8555 -Y,-X,-Z+3/4 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 108.16700 REMARK 290 SMTRY1 3 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 162.25050 REMARK 290 SMTRY1 4 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY2 4 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 54.08350 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 0.00000 REMARK 290 SMTRY1 6 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 108.16700 REMARK 290 SMTRY1 7 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY2 7 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 54.08350 REMARK 290 SMTRY1 8 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY2 8 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 162.25050 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1, 2, 3 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: 3850 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 20070 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -29.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: F, G 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: DIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 3840 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 20090 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -29.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: E, H 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: 3 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: 3870 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 25120 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -16.0 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 ASP F 221 REMARK 465 CYS F 222 REMARK 465 THR F 223 REMARK 465 ASP E 221 REMARK 465 CYS E 222 REMARK 465 THR E 223 REMARK 465 SER B 224 REMARK 465 VAL B 346 REMARK 465 PRO B 347 REMARK 465 GLY B 348 REMARK 465 GLU B 349 REMARK 465 GLY B 350 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 OG1 THR A 267 OD1 ASP A 269 2.08 REMARK 500 OG1 THR B 267 OD1 ASP B 269 2.08 REMARK 500 O ILE A 446 NH2 ARG B 341 2.10 REMARK 500 OG SER E 55 OD2 ASP E 57 2.12 REMARK 500 OG SER F 55 OD2 ASP F 57 2.12 REMARK 500 O PRO A 324 OG1 THR A 327 2.13 REMARK 500 NH1 ARG A 341 OD1 ASN B 454 2.13 REMARK 500 O PRO B 324 OG1 THR B 327 2.14 REMARK 500 OH TYR G 32 O LEU B 535 2.17 REMARK 500 NH2 ARG A 341 O ILE B 446 2.17 REMARK 500 O ALA E 132 NH1 ARG E 220 2.18 REMARK 500 O ALA F 132 NH1 ARG F 220 2.18 REMARK 500 OD1 ASN A 454 NH1 ARG B 341 2.18 REMARK 500 OG SER A 478 O VAL A 529 2.19 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS REMARK 500 REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC REMARK 500 SYMMETRY ARE IN CLOSE CONTACT. AN ATOM LOCATED WITHIN 0.15 REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375 REMARK 500 INSTEAD OF REMARK 500. ATOMS WITH NON-BLANK ALTERNATE REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS. REMARK 500 REMARK 500 DISTANCE CUTOFF: REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI SSYMOP DISTANCE REMARK 500 NZ LYS H 150 OE1 GLU A 271 3644 2.11 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 ASN F 59 118.19 -162.24 REMARK 500 ALA F 103 35.59 -84.30 REMARK 500 PHE F 105 15.45 51.44 REMARK 500 THR F 123 102.97 -51.99 REMARK 500 GLN F 138 -151.33 -129.15 REMARK 500 PHE F 153 133.54 178.81 REMARK 500 SER F 193 33.12 -97.02 REMARK 500 THR F 194 -9.98 -141.09 REMARK 500 LYS F 212 123.04 -172.01 REMARK 500 SER G 26 -37.98 -39.38 REMARK 500 TYR G 30 67.12 33.72 REMARK 500 SER G 31 -24.98 85.39 REMARK 500 VAL G 51 -54.84 79.37 REMARK 500 SER G 65 -169.96 -165.72 REMARK 500 ASN G 76 -87.56 -86.57 REMARK 500 LEU G 78 152.84 -48.70 REMARK 500 ASP G 111 152.43 -47.87 REMARK 500 ILE G 145 137.23 -173.12 REMARK 500 SER G 154 105.69 -165.71 REMARK 500 LYS G 170 -70.13 -72.26 REMARK 500 ASN E 59 118.30 -161.86 REMARK 500 ALA E 103 34.53 -84.05 REMARK 500 PHE E 105 16.28 49.87 REMARK 500 SER E 120 46.08 -109.89 REMARK 500 THR E 123 102.89 -52.24 REMARK 500 GLN E 138 -150.93 -129.38 REMARK 500 LEU E 148 79.66 -117.32 REMARK 500 PHE E 153 133.97 177.90 REMARK 500 SER E 193 33.55 -96.84 REMARK 500 THR E 194 -9.69 -141.11 REMARK 500 LYS E 212 122.30 -172.85 REMARK 500 SER H 26 -37.41 -38.67 REMARK 500 TYR H 30 67.02 34.35 REMARK 500 SER H 31 -25.95 85.19 REMARK 500 VAL H 51 -55.29 79.64 REMARK 500 ASN H 76 -87.76 -86.57 REMARK 500 LEU H 78 152.55 -48.50 REMARK 500 ASP H 111 152.35 -49.02 REMARK 500 ASN H 139 70.17 49.88 REMARK 500 ILE H 145 137.01 -174.22 REMARK 500 SER H 154 104.88 -166.28 REMARK 500 LYS H 170 -70.79 -72.87 REMARK 500 PRO A 243 70.24 -58.35 REMARK 500 GLN A 260 63.80 -153.38 REMARK 500 PRO A 328 155.44 -48.18 REMARK 500 THR A 370 59.03 -141.33 REMARK 500 ASN A 375 119.24 -165.72 REMARK 500 GLN A 384 -6.23 -152.44 REMARK 500 VAL A 397 -33.75 -136.37 REMARK 500 SER A 473 50.17 31.31 REMARK 500 REMARK 500 THIS ENTRY HAS 66 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 3ONU RELATED DB: PDB