REMARK 2 REMARK 2 RESOLUTION. 1.64 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) : 1.64 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : NULL REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.340 REMARK 3 COMPLETENESS FOR RANGE (%) : 99.8 REMARK 3 NUMBER OF REFLECTIONS : 54694 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.186 REMARK 3 R VALUE (WORKING SET) : 0.185 REMARK 3 FREE R VALUE : 0.206 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.080 REMARK 3 FREE R VALUE TEST SET COUNT : 2776 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 46.9517 - 4.4528 1.00 2718 150 0.1793 0.1838 REMARK 3 2 4.4528 - 3.5347 1.00 2667 133 0.1607 0.1704 REMARK 3 3 3.5347 - 3.0880 1.00 2622 138 0.1750 0.1984 REMARK 3 4 3.0880 - 2.8057 1.00 2616 150 0.1897 0.2227 REMARK 3 5 2.8057 - 2.6046 1.00 2607 150 0.1914 0.2232 REMARK 3 6 2.6046 - 2.4510 1.00 2585 149 0.1820 0.2023 REMARK 3 7 2.4510 - 2.3283 1.00 2632 122 0.1864 0.2003 REMARK 3 8 2.3283 - 2.2269 1.00 2567 149 0.1724 0.2035 REMARK 3 9 2.2269 - 2.1412 1.00 2585 144 0.1813 0.1737 REMARK 3 10 2.1412 - 2.0673 1.00 2609 135 0.1805 0.2188 REMARK 3 11 2.0673 - 2.0027 1.00 2571 147 0.1803 0.2175 REMARK 3 12 2.0027 - 1.9454 1.00 2599 137 0.1816 0.2009 REMARK 3 13 1.9454 - 1.8942 1.00 2549 154 0.1919 0.2356 REMARK 3 14 1.8942 - 1.8480 1.00 2579 134 0.2038 0.2486 REMARK 3 15 1.8480 - 1.8060 1.00 2607 146 0.2216 0.2328 REMARK 3 16 1.8060 - 1.7676 1.00 2573 135 0.2273 0.2895 REMARK 3 17 1.7676 - 1.7322 1.00 2605 125 0.2462 0.2749 REMARK 3 18 1.7322 - 1.6995 1.00 2542 139 0.2601 0.2753 REMARK 3 19 1.6995 - 1.6692 1.00 2585 124 0.2713 0.3111 REMARK 3 20 1.6692 - 1.6410 0.96 2500 115 0.2999 0.3578 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL REMARK 3 SOLVENT RADIUS : 1.20 REMARK 3 SHRINKAGE RADIUS : 0.95 REMARK 3 K_SOL : 0.34 REMARK 3 B_SOL : 41.77 REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.390 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 21.410 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) : 3.87470 REMARK 3 B22 (A**2) : -3.00390 REMARK 3 B33 (A**2) : -0.87080 REMARK 3 B12 (A**2) : -0.00000 REMARK 3 B13 (A**2) : 3.89430 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 : 0.006 3476 REMARK 3 ANGLE : 1.046 4731 REMARK 3 CHIRALITY : 0.072 537 REMARK 3 PLANARITY : 0.005 602 REMARK 3 DIHEDRAL : 11.970 1237 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 9 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: chain 'H' and (resseq 1:115) REMARK 3 ORIGIN FOR THE GROUP (A): 16.8694 -2.0753 24.1798 REMARK 3 T TENSOR REMARK 3 T11: 0.0688 T22: 0.2079 REMARK 3 T33: 0.1376 T12: 0.0540 REMARK 3 T13: 0.0539 T23: -0.0960 REMARK 3 L TENSOR REMARK 3 L11: 3.9844 L22: 2.6337 REMARK 3 L33: 2.1847 L12: -1.9630 REMARK 3 L13: 0.6989 L23: 0.3185 REMARK 3 S TENSOR REMARK 3 S11: 0.1954 S12: 0.4392 S13: -0.4085 REMARK 3 S21: 0.0786 S22: -0.4688 S23: 0.2598 REMARK 3 S31: -0.1331 S32: -0.2433 S33: -0.0317 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: chain 'H' and (resseq 116:216) REMARK 3 ORIGIN FOR THE GROUP (A): 11.3460 3.3839 -7.0282 REMARK 3 T TENSOR REMARK 3 T11: 0.1692 T22: 0.1375 REMARK 3 T33: 0.1637 T12: 0.0086 REMARK 3 T13: 0.0203 T23: 0.0192 REMARK 3 L TENSOR REMARK 3 L11: 2.2808 L22: 1.2051 REMARK 3 L33: 5.0497 L12: -1.2138 REMARK 3 L13: -1.5415 L23: 2.1131 REMARK 3 S TENSOR REMARK 3 S11: 0.0381 S12: 0.0762 S13: -0.0196 REMARK 3 S21: -0.0696 S22: -0.0113 S23: -0.0618 REMARK 3 S31: -0.1056 S32: -0.0934 S33: -0.0107 REMARK 3 TLS GROUP : 3 REMARK 3 SELECTION: chain 'L' and (resseq 1:25) REMARK 3 ORIGIN FOR THE GROUP (A): 41.5554 -2.2791 12.0391 REMARK 3 T TENSOR REMARK 3 T11: 0.1627 T22: 0.2451 REMARK 3 T33: 0.1988 T12: 0.0185 REMARK 3 T13: -0.0073 T23: 0.0285 REMARK 3 L TENSOR REMARK 3 L11: 1.0827 L22: 3.8857 REMARK 3 L33: 6.7259 L12: -0.6886 REMARK 3 L13: -0.3151 L23: 4.3182 REMARK 3 S TENSOR REMARK 3 S11: 0.1934 S12: 0.3632 S13: 0.1770 REMARK 3 S21: -0.1351 S22: -0.0082 S23: -0.2671 REMARK 3 S31: -0.2219 S32: 0.1915 S33: -0.0874 REMARK 3 TLS GROUP : 4 REMARK 3 SELECTION: chain 'L' and (resseq 26:53) REMARK 3 ORIGIN FOR THE GROUP (A): 33.9159 -7.6001 21.2672 REMARK 3 T TENSOR REMARK 3 T11: 0.0861 T22: 0.0800 REMARK 3 T33: 0.1373 T12: 0.0195 REMARK 3 T13: -0.0070 T23: 0.0009 REMARK 3 L TENSOR REMARK 3 L11: 2.2046 L22: 2.0265 REMARK 3 L33: 3.9530 L12: -0.2482 REMARK 3 L13: 0.4619 L23: -0.3448 REMARK 3 S TENSOR REMARK 3 S11: 0.0805 S12: 0.1113 S13: -0.1973 REMARK 3 S21: 0.0191 S22: 0.0585 S23: 0.0849 REMARK 3 S31: 0.0225 S32: -0.1786 S33: -0.1714 REMARK 3 TLS GROUP : 5 REMARK 3 SELECTION: chain 'L' and (resseq 54:80) REMARK 3 ORIGIN FOR THE GROUP (A): 39.3966 -13.4047 17.0552 REMARK 3 T TENSOR REMARK 3 T11: 0.1657 T22: 0.1470 REMARK 3 T33: 0.1960 T12: 0.0383 REMARK 3 T13: -0.0027 T23: -0.0564 REMARK 3 L TENSOR REMARK 3 L11: 3.0027 L22: 3.0620 REMARK 3 L33: 4.0471 L12: 0.2936 REMARK 3 L13: 0.7538 L23: 0.2122 REMARK 3 S TENSOR REMARK 3 S11: 0.0570 S12: 0.3569 S13: -0.2904 REMARK 3 S21: -0.1086 S22: -0.1386 S23: 0.0643 REMARK 3 S31: 0.3906 S32: 0.0984 S33: 0.0879 REMARK 3 TLS GROUP : 6 REMARK 3 SELECTION: chain 'L' and (resseq 81:117) REMARK 3 ORIGIN FOR THE GROUP (A): 35.3063 -4.7454 8.4598 REMARK 3 T TENSOR REMARK 3 T11: 0.1234 T22: 0.2403 REMARK 3 T33: 0.1639 T12: 0.0556 REMARK 3 T13: -0.0248 T23: -0.0271 REMARK 3 L TENSOR REMARK 3 L11: 0.6045 L22: 0.7150 REMARK 3 L33: 2.2115 L12: -0.1610 REMARK 3 L13: 0.5766 L23: -0.7452 REMARK 3 S TENSOR REMARK 3 S11: 0.0850 S12: 0.2716 S13: -0.0612 REMARK 3 S21: -0.0532 S22: -0.1033 S23: -0.0352 REMARK 3 S31: 0.2094 S32: 0.1760 S33: -0.0018 REMARK 3 TLS GROUP : 7 REMARK 3 SELECTION: chain 'L' and (resseq 118:159) REMARK 3 ORIGIN FOR THE GROUP (A): 21.4586 12.5449 -12.7415 REMARK 3 T TENSOR REMARK 3 T11: 0.1474 T22: 0.1062 REMARK 3 T33: 0.1889 T12: -0.0165 REMARK 3 T13: 0.0316 T23: 0.0087 REMARK 3 L TENSOR REMARK 3 L11: 1.3293 L22: 2.1294 REMARK 3 L33: 2.4882 L12: -0.9144 REMARK 3 L13: 0.1894 L23: -0.7619 REMARK 3 S TENSOR REMARK 3 S11: 0.0778 S12: 0.0663 S13: 0.4473 REMARK 3 S21: 0.0319 S22: -0.0075 S23: -0.0674 REMARK 3 S31: -0.1909 S32: 0.1952 S33: -0.0437 REMARK 3 TLS GROUP : 8 REMARK 3 SELECTION: chain 'L' and (resseq 160:218) REMARK 3 ORIGIN FOR THE GROUP (A): 23.3155 12.7418 -13.1904 REMARK 3 T TENSOR REMARK 3 T11: 0.1308 T22: 0.1356 REMARK 3 T33: 0.1807 T12: -0.0299 REMARK 3 T13: 0.0320 T23: -0.0012 REMARK 3 L TENSOR REMARK 3 L11: 2.2014 L22: 3.6036 REMARK 3 L33: 2.3187 L12: -1.5649 REMARK 3 L13: 0.6457 L23: -1.1947 REMARK 3 S TENSOR REMARK 3 S11: 0.1152 S12: 0.0297 S13: 0.3264 REMARK 3 S21: -0.0496 S22: -0.0266 S23: -0.0468 REMARK 3 S31: -0.1434 S32: 0.3007 S33: -0.1394 REMARK 3 TLS GROUP : 9 REMARK 3 SELECTION: chain 'P' REMARK 3 ORIGIN FOR THE GROUP (A): 29.0155 -8.2807 36.1044 REMARK 3 T TENSOR REMARK 3 T11: 0.4731 T22: 0.3526 REMARK 3 T33: 0.3402 T12: 0.0551 REMARK 3 T13: 0.0640 T23: 0.1503 REMARK 3 L TENSOR REMARK 3 L11: 6.5183 L22: 6.0922 REMARK 3 L33: 3.2512 L12: 3.4600 REMARK 3 L13: 1.2597 L23: 3.3076 REMARK 3 S TENSOR REMARK 3 S11: 0.0704 S12: -1.0415 S13: -1.1628 REMARK 3 S21: 1.8532 S22: 0.3667 S23: -0.8163 REMARK 3 S31: 0.9062 S32: 0.5528 S33: 0.1652 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 3UO1 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 22-NOV-11. REMARK 100 THE RCSB ID CODE IS RCSB068994. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 10-NOV-10 REMARK 200 TEMPERATURE (KELVIN) : 93 REMARK 200 PH : 8.5 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : NSLS REMARK 200 BEAMLINE : X29A REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.07500 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 : HKL-2000 REMARK 200 DATA SCALING SOFTWARE : SCALEPACK REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 54890 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.640 REMARK 200 RESOLUTION RANGE LOW (A) : 46.930 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: PHASER REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 47.12 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.33 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: ANTIBODY AT 6.8 MG/ML MIXED WITH REMARK 280 EQUIMOLAR PEPTIDE AND THEN 1:1 WITH 0.1 M LISO4, 0.1 M TRIS, 30% REMARK 280 W/V PEG 3000, PH 8.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE REMARK 280 277.0K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,Y,-Z REMARK 290 3555 X+1/2,Y+1/2,Z 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 0.00000 REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 3 1.000000 0.000000 0.000000 96.29150 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 20.14550 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 4 -1.000000 0.000000 0.000000 96.29150 REMARK 290 SMTRY2 4 0.000000 1.000000 0.000000 20.14550 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 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: 4510 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 19770 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -43.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: P, H, L 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 H 338 LIES ON A SPECIAL POSITION. REMARK 375 HOH H 439 LIES ON A SPECIAL POSITION. REMARK 480 REMARK 480 ZERO OCCUPANCY ATOM REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME; REMARK 480 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): REMARK 480 M RES C SSEQI ATOMS REMARK 480 GLU H 1 CG CD OE1 OE2 REMARK 480 GLN P 54 CB CG CD OE1 NE2 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 NE ARG L 59 O HOH L 381 1.86 REMARK 500 O HOH L 459 O HOH L 467 1.87 REMARK 500 O HOH L 411 O HOH L 493 1.89 REMARK 500 O HOH H 386 O HOH H 399 1.91 REMARK 500 OH TYR H 59 O HOH H 462 1.96 REMARK 500 O HOH H 403 O HOH H 410 1.97 REMARK 500 O VAL H 2 O HOH H 440 1.98 REMARK 500 OH TYR L 37 O HOH L 459 1.98 REMARK 500 NZ LYS L 111 O HOH L 452 1.99 REMARK 500 O HOH L 236 O HOH L 293 2.03 REMARK 500 O HOH L 424 O HOH L 433 2.03 REMARK 500 O PRO H 130 O HOH H 334 2.03 REMARK 500 O HOH H 360 O HOH H 464 2.09 REMARK 500 O HOH L 376 O HOH L 381 2.10 REMARK 500 NZ LYS L 146 O HOH L 247 2.12 REMARK 500 O HOH H 411 O HOH H 418 2.13 REMARK 500 O HOH H 402 O HOH L 342 2.14 REMARK 500 O HOH L 384 O HOH L 401 2.16 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 351 O HOH H 353 1545 1.88 REMARK 500 O HOH L 333 O HOH L 337 4556 1.92 REMARK 500 O HOH H 232 O HOH L 483 1556 1.94 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 SER H 164 -26.83 -141.50 REMARK 500 VAL L 56 -53.36 77.78 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 H 217 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 3UYR RELATED DB: PDB REMARK 900 RELATED ID: 3V4U RELATED DB: PDB REMARK 900 RELATED ID: 3V52 RELATED DB: PDB