REMARK 2 REMARK 2 RESOLUTION. 1.90 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX (PHENIX.REFINE: 1.6.4_486) 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) : 1.90 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 36.84 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 0.000 REMARK 3 COMPLETENESS FOR RANGE (%) : 94.9 REMARK 3 NUMBER OF REFLECTIONS : 69917 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.190 REMARK 3 R VALUE (WORKING SET) : 0.188 REMARK 3 FREE R VALUE : 0.231 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.130 REMARK 3 FREE R VALUE TEST SET COUNT : 3589 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 36.8433 - 5.6350 0.98 2727 148 0.2101 0.2256 REMARK 3 2 5.6350 - 4.4751 1.00 2718 158 0.1645 0.2114 REMARK 3 3 4.4751 - 3.9102 1.00 2699 153 0.1518 0.1750 REMARK 3 4 3.9102 - 3.5530 1.00 2703 139 0.1758 0.2110 REMARK 3 5 3.5530 - 3.2985 1.00 2699 145 0.1835 0.2248 REMARK 3 6 3.2985 - 3.1041 1.00 2678 140 0.1904 0.2595 REMARK 3 7 3.1041 - 2.9487 0.99 2707 124 0.1981 0.2480 REMARK 3 8 2.9487 - 2.8204 0.99 2654 147 0.1961 0.2660 REMARK 3 9 2.8204 - 2.7119 0.99 2681 129 0.1947 0.2324 REMARK 3 10 2.7119 - 2.6183 0.98 2640 138 0.1946 0.2714 REMARK 3 11 2.6183 - 2.5365 0.98 2610 148 0.1983 0.2239 REMARK 3 12 2.5365 - 2.4640 0.98 2662 140 0.1943 0.2646 REMARK 3 13 2.4640 - 2.3991 0.97 2600 148 0.1919 0.2433 REMARK 3 14 2.3991 - 2.3406 0.97 2603 143 0.1991 0.2518 REMARK 3 15 2.3406 - 2.2874 0.96 2560 147 0.1925 0.2649 REMARK 3 16 2.2874 - 2.2387 0.96 2595 130 0.1813 0.2415 REMARK 3 17 2.2387 - 2.1940 0.95 2540 130 0.1852 0.2040 REMARK 3 18 2.1940 - 2.1526 0.95 2526 134 0.1799 0.2522 REMARK 3 19 2.1526 - 2.1141 0.94 2490 158 0.1856 0.2283 REMARK 3 20 2.1141 - 2.0783 0.93 2489 146 0.1991 0.2456 REMARK 3 21 2.0783 - 2.0448 0.92 2460 137 0.2019 0.2698 REMARK 3 22 2.0448 - 2.0133 0.91 2422 131 0.2116 0.2754 REMARK 3 23 2.0133 - 1.9837 0.90 2472 130 0.2206 0.2501 REMARK 3 24 1.9837 - 1.9558 0.86 2274 122 0.2177 0.2307 REMARK 3 25 1.9558 - 1.9293 0.82 2187 122 0.2286 0.2559 REMARK 3 26 1.9293 - 1.9000 0.73 1932 102 0.2624 0.3320 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL REMARK 3 SOLVENT RADIUS : 1.00 REMARK 3 SHRINKAGE RADIUS : 0.89 REMARK 3 K_SOL : 0.40 REMARK 3 B_SOL : 38.05 REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.260 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : NULL 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) : -3.62250 REMARK 3 B22 (A**2) : 4.02440 REMARK 3 B33 (A**2) : -0.40180 REMARK 3 B12 (A**2) : 0.00000 REMARK 3 B13 (A**2) : 3.41570 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 : 0.007 7559 REMARK 3 ANGLE : 1.034 10270 REMARK 3 CHIRALITY : 0.067 1170 REMARK 3 PLANARITY : 0.005 1310 REMARK 3 DIHEDRAL : 11.586 2711 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 10 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: chain L and resid 1:109 REMARK 3 ORIGIN FOR THE GROUP (A): -4.7182 -21.8439 23.8324 REMARK 3 T TENSOR REMARK 3 T11: 0.2417 T22: 0.1778 REMARK 3 T33: 0.2689 T12: -0.0004 REMARK 3 T13: 0.0312 T23: -0.0590 REMARK 3 L TENSOR REMARK 3 L11: 1.4565 L22: 2.1237 REMARK 3 L33: 0.5809 L12: -1.3467 REMARK 3 L13: -0.3025 L23: 0.1704 REMARK 3 S TENSOR REMARK 3 S11: -0.0938 S12: 0.0548 S13: -0.0934 REMARK 3 S21: -0.0098 S22: 0.1420 S23: -0.3630 REMARK 3 S31: 0.2279 S32: 0.0174 S33: -0.0458 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: chain L and resid 110:212 REMARK 3 ORIGIN FOR THE GROUP (A): 16.5395 -11.3510 52.3211 REMARK 3 T TENSOR REMARK 3 T11: 0.1183 T22: 0.6887 REMARK 3 T33: 0.6333 T12: 0.0555 REMARK 3 T13: -0.0726 T23: -0.0414 REMARK 3 L TENSOR REMARK 3 L11: 2.6780 L22: 0.9164 REMARK 3 L33: 0.8672 L12: -0.1923 REMARK 3 L13: -0.1903 L23: 0.4828 REMARK 3 S TENSOR REMARK 3 S11: -0.2539 S12: -1.2742 S13: -0.3788 REMARK 3 S21: 0.0273 S22: -0.0118 S23: -0.2574 REMARK 3 S31: -0.0133 S32: 0.1433 S33: 0.2153 REMARK 3 TLS GROUP : 3 REMARK 3 SELECTION: chain B and resid 1:109 REMARK 3 ORIGIN FOR THE GROUP (A): 5.0541 -20.7995 -18.4438 REMARK 3 T TENSOR REMARK 3 T11: 0.2402 T22: 0.1877 REMARK 3 T33: 0.1579 T12: 0.0448 REMARK 3 T13: -0.0385 T23: -0.0223 REMARK 3 L TENSOR REMARK 3 L11: 2.0569 L22: 1.1132 REMARK 3 L33: 1.6472 L12: -1.0441 REMARK 3 L13: -0.1060 L23: 0.8532 REMARK 3 S TENSOR REMARK 3 S11: -0.0298 S12: 0.0308 S13: -0.0726 REMARK 3 S21: 0.0868 S22: 0.2269 S23: -0.0479 REMARK 3 S31: 0.3282 S32: 0.2064 S33: -0.1614 REMARK 3 TLS GROUP : 4 REMARK 3 SELECTION: chain B and resid 110:212 REMARK 3 ORIGIN FOR THE GROUP (A): 24.8725 -10.6275 10.6421 REMARK 3 T TENSOR REMARK 3 T11: 0.1734 T22: 0.4962 REMARK 3 T33: 0.3375 T12: -0.0002 REMARK 3 T13: -0.0323 T23: -0.1313 REMARK 3 L TENSOR REMARK 3 L11: 0.6554 L22: 0.7250 REMARK 3 L33: 0.9933 L12: -0.4769 REMARK 3 L13: 0.1788 L23: 0.2373 REMARK 3 S TENSOR REMARK 3 S11: -0.0388 S12: 0.1340 S13: -0.1460 REMARK 3 S21: 0.0299 S22: -0.0481 S23: 0.0660 REMARK 3 S31: 0.0166 S32: 0.4026 S33: 0.0339 REMARK 3 TLS GROUP : 5 REMARK 3 SELECTION: chain H and resid 1:114 REMARK 3 ORIGIN FOR THE GROUP (A): -18.4848 -5.9223 31.4524 REMARK 3 T TENSOR REMARK 3 T11: 0.1797 T22: 0.1564 REMARK 3 T33: 0.1409 T12: 0.0148 REMARK 3 T13: 0.0182 T23: 0.0413 REMARK 3 L TENSOR REMARK 3 L11: 1.3884 L22: 0.4396 REMARK 3 L33: 2.0859 L12: 0.5487 REMARK 3 L13: -0.2804 L23: 0.3909 REMARK 3 S TENSOR REMARK 3 S11: 0.0175 S12: 0.1010 S13: 0.0666 REMARK 3 S21: 0.0669 S22: 0.1112 S23: -0.0153 REMARK 3 S31: -0.1738 S32: -0.1701 S33: -0.1262 REMARK 3 TLS GROUP : 6 REMARK 3 SELECTION: chain H and resid 115:213 REMARK 3 ORIGIN FOR THE GROUP (A): 9.4399 0.8142 44.5680 REMARK 3 T TENSOR REMARK 3 T11: 0.1132 T22: 0.1627 REMARK 3 T33: 0.4875 T12: -0.0795 REMARK 3 T13: 0.0831 T23: -0.1581 REMARK 3 L TENSOR REMARK 3 L11: 1.6331 L22: 1.8711 REMARK 3 L33: 2.4407 L12: -0.3966 REMARK 3 L13: -1.1771 L23: -0.3669 REMARK 3 S TENSOR REMARK 3 S11: 0.3963 S12: -0.2326 S13: 0.5995 REMARK 3 S21: -0.0943 S22: -0.0221 S23: -0.8213 REMARK 3 S31: -0.2344 S32: 0.5933 S33: -0.3574 REMARK 3 TLS GROUP : 7 REMARK 3 SELECTION: chain A and resid 1:114 REMARK 3 ORIGIN FOR THE GROUP (A): -10.0022 -5.9206 -10.8137 REMARK 3 T TENSOR REMARK 3 T11: 0.1600 T22: 0.1685 REMARK 3 T33: 0.1391 T12: 0.0047 REMARK 3 T13: 0.0192 T23: 0.0295 REMARK 3 L TENSOR REMARK 3 L11: 1.0463 L22: 0.3516 REMARK 3 L33: 2.1452 L12: 0.1977 REMARK 3 L13: 0.3670 L23: 0.6270 REMARK 3 S TENSOR REMARK 3 S11: 0.1000 S12: -0.0482 S13: 0.1507 REMARK 3 S21: 0.0483 S22: 0.0139 S23: 0.0101 REMARK 3 S31: 0.0306 S32: -0.1894 S33: -0.1157 REMARK 3 TLS GROUP : 8 REMARK 3 SELECTION: chain A and resid 115:213 REMARK 3 ORIGIN FOR THE GROUP (A): 17.6212 1.8687 3.5202 REMARK 3 T TENSOR REMARK 3 T11: 0.2346 T22: 0.4198 REMARK 3 T33: 0.4710 T12: -0.1304 REMARK 3 T13: -0.0101 T23: 0.0428 REMARK 3 L TENSOR REMARK 3 L11: 0.7900 L22: 2.9462 REMARK 3 L33: 2.8004 L12: -0.4240 REMARK 3 L13: 1.1715 L23: -0.6059 REMARK 3 S TENSOR REMARK 3 S11: 0.1065 S12: 0.4360 S13: 0.3805 REMARK 3 S21: 0.0130 S22: -0.2582 S23: -0.6548 REMARK 3 S31: -0.4241 S32: 0.7740 S33: 0.1975 REMARK 3 TLS GROUP : 9 REMARK 3 SELECTION: chain P REMARK 3 ORIGIN FOR THE GROUP (A): -29.2300 -10.9037 7.2717 REMARK 3 T TENSOR REMARK 3 T11: 0.1786 T22: 0.7496 REMARK 3 T33: 0.2217 T12: -0.0544 REMARK 3 T13: -0.0041 T23: 0.0587 REMARK 3 L TENSOR REMARK 3 L11: 0.4533 L22: 0.4224 REMARK 3 L33: 1.4169 L12: 0.0733 REMARK 3 L13: -0.4057 L23: 0.0300 REMARK 3 S TENSOR REMARK 3 S11: -0.1223 S12: 0.9242 S13: 0.0658 REMARK 3 S21: -0.0737 S22: 0.0988 S23: 0.0768 REMARK 3 S31: 0.0453 S32: -0.6718 S33: -0.0151 REMARK 3 TLS GROUP : 10 REMARK 3 SELECTION: chain C REMARK 3 ORIGIN FOR THE GROUP (A): -19.8428 -11.4522 -35.2561 REMARK 3 T TENSOR REMARK 3 T11: 0.1685 T22: 0.3946 REMARK 3 T33: 0.2165 T12: 0.0268 REMARK 3 T13: -0.0277 T23: 0.0243 REMARK 3 L TENSOR REMARK 3 L11: 0.4895 L22: 1.1630 REMARK 3 L33: 2.1168 L12: -0.3527 REMARK 3 L13: 0.1642 L23: 0.2807 REMARK 3 S TENSOR REMARK 3 S11: 0.0615 S12: 0.3092 S13: -0.0709 REMARK 3 S21: -0.0833 S22: -0.0999 S23: 0.1899 REMARK 3 S31: -0.0658 S32: -0.6418 S33: 0.0040 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 3QWO COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 07-MAR-11. REMARK 100 THE RCSB ID CODE IS RCSB064197. 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) : 200 REMARK 200 PH : 8.5 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : APS REMARK 200 BEAMLINE : 22-ID REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.00 REMARK 200 MONOCHROMATOR : SI 220 REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : MARMOSAIC 300 MM CCD REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000 REMARK 200 DATA SCALING SOFTWARE : HKL-2000 REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 73143 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.900 REMARK 200 RESOLUTION RANGE LOW (A) : 50.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 1.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 99.4 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) : 1.90 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.93 REMARK 200 COMPLETENESS FOR SHELL (%) : 92.0 REMARK 200 DATA REDUNDANCY IN SHELL : 3.00 REMARK 200 R MERGE FOR SHELL (I) : NULL REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : 2.000 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: PDB ENTRIES 3IXT, 1LP1 REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 44.62 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.22 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 20.5% (W/V) PEG 4000, 0.2 M LITHIUM REMARK 280 SULFATE MONOHYDRATE, 0.1 M TRIS-HCL PH 8.5, 100 MM NACL, VAPOR REMARK 280 DIFFUSION, HANGING DROP, TEMPERATURE 293K 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 37.21250 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: 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 350 REMARK 350 BIOMOLECULE: 2 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TRIMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: B, A, C 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 GLY L 212 REMARK 465 GLU L 213 REMARK 465 CYS L 214 REMARK 465 LYS H 214 REMARK 465 SER H 215 REMARK 465 CYS H 216 REMARK 465 ASP H 217 REMARK 465 LYS H 218 REMARK 465 GLY B 212 REMARK 465 GLU B 213 REMARK 465 CYS B 214 REMARK 465 LYS A 214 REMARK 465 SER A 215 REMARK 465 CYS A 216 REMARK 465 ASP A 217 REMARK 465 LYS A 218 REMARK 465 ASP C 57 REMARK 465 GLU C 58 REMARK 465 VAL C 59 REMARK 465 ASP C 60 REMARK 465 ASP P 54 REMARK 465 GLU P 55 REMARK 465 VAL P 56 REMARK 465 ASP P 57 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 HH11 ARG A 38 HH TYR A 90 1.55 REMARK 500 HD1 HIS B 34 H ASP B 50 1.58 REMARK 500 O HOH H 271 O HOH H 307 1.96 REMARK 500 O HOH A 496 O HOH A 508 1.97 REMARK 500 O HOH H 444 O HOH H 459 1.99 REMARK 500 O HOH H 436 O HOH H 474 2.00 REMARK 500 O HOH H 414 O HOH A 255 2.07 REMARK 500 O ALA A 125 O HOH A 293 2.09 REMARK 500 O HOH B 419 O HOH B 443 2.15 REMARK 500 O HOH L 240 O HOH L 439 2.15 REMARK 500 O HOH A 278 O HOH A 413 2.15 REMARK 500 NE2 GLN L 166 O HOH L 415 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 O HOH H 241 O HOH C 442 1656 2.15 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 THR L 51 -42.81 75.93 REMARK 500 SER L 77 81.37 -153.47 REMARK 500 ASN L 138 73.11 55.85 REMARK 500 ASN L 152 -2.53 72.25 REMARK 500 LYS L 190 -68.28 -107.31 REMARK 500 THR H 15 -18.00 83.79 REMARK 500 LEU H 124 79.38 -115.33 REMARK 500 ASP H 144 63.65 62.19 REMARK 500 LEU B 47 -56.30 -121.02 REMARK 500 THR B 51 -46.45 80.19 REMARK 500 ALA B 84 174.56 176.99 REMARK 500 THR A 15 -12.55 82.04 REMARK 500 ASN A 99 -60.10 -120.62 REMARK 500 THR A 135 148.80 -171.04 REMARK 500 ASP A 144 62.20 61.67 REMARK 500 ASP C 37 86.22 -155.46 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 SO4 L 215 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 H 219 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO H 220 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 B 215 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO B 216 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO A 219 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 3IXT RELATED DB: PDB