REMARK 2 REMARK 2 RESOLUTION. 1.65 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) : 1.65 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 38.19 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.360 REMARK 3 COMPLETENESS FOR RANGE (%) : 98.0 REMARK 3 NUMBER OF REFLECTIONS : 95522 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.170 REMARK 3 R VALUE (WORKING SET) : 0.169 REMARK 3 FREE R VALUE : 0.197 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.000 REMARK 3 FREE R VALUE TEST SET COUNT : 4774 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 38.1953 - 5.1197 0.98 3094 148 0.1917 0.2186 REMARK 3 2 5.1197 - 4.0651 1.00 3091 169 0.1359 0.1522 REMARK 3 3 4.0651 - 3.5517 1.00 3075 158 0.1514 0.1517 REMARK 3 4 3.5517 - 3.2271 1.00 3084 171 0.1524 0.2086 REMARK 3 5 3.2271 - 2.9959 1.00 3092 147 0.1625 0.1682 REMARK 3 6 2.9959 - 2.8193 1.00 3061 179 0.1598 0.1924 REMARK 3 7 2.8193 - 2.6782 0.99 3062 151 0.1582 0.1901 REMARK 3 8 2.6782 - 2.5616 0.99 3085 171 0.1642 0.1737 REMARK 3 9 2.5616 - 2.4630 1.00 3075 164 0.1728 0.2205 REMARK 3 10 2.4630 - 2.3781 1.00 3066 153 0.1655 0.2127 REMARK 3 11 2.3781 - 2.3037 1.00 3091 170 0.1641 0.1880 REMARK 3 12 2.3037 - 2.2379 1.00 3083 148 0.1663 0.2280 REMARK 3 13 2.2379 - 2.1790 0.99 3035 164 0.1687 0.2127 REMARK 3 14 2.1790 - 2.1258 0.99 3088 167 0.1721 0.2107 REMARK 3 15 2.1258 - 2.0775 0.99 3044 179 0.1666 0.2186 REMARK 3 16 2.0775 - 2.0333 0.99 3035 178 0.1786 0.1932 REMARK 3 17 2.0333 - 1.9926 0.99 3066 179 0.1796 0.2243 REMARK 3 18 1.9926 - 1.9550 0.99 2996 140 0.1805 0.1847 REMARK 3 19 1.9550 - 1.9201 0.99 3140 169 0.1773 0.2061 REMARK 3 20 1.9201 - 1.8875 0.99 2992 153 0.1766 0.2190 REMARK 3 21 1.8875 - 1.8571 0.98 3024 166 0.1883 0.2301 REMARK 3 22 1.8571 - 1.8285 0.99 3076 159 0.2051 0.2451 REMARK 3 23 1.8285 - 1.8016 0.98 3001 146 0.2139 0.2530 REMARK 3 24 1.8016 - 1.7763 0.98 3011 151 0.2215 0.2593 REMARK 3 25 1.7763 - 1.7522 0.97 3006 159 0.2262 0.2587 REMARK 3 26 1.7522 - 1.7295 0.97 2964 174 0.2300 0.2545 REMARK 3 27 1.7295 - 1.7079 0.95 2917 169 0.2340 0.2851 REMARK 3 28 1.7079 - 1.6873 0.94 2933 142 0.2405 0.2864 REMARK 3 29 1.6873 - 1.6677 0.91 2794 134 0.2492 0.2924 REMARK 3 30 1.6677 - 1.6489 0.87 2667 116 0.2567 0.2855 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 : 0.86 REMARK 3 K_SOL : NULL REMARK 3 B_SOL : NULL REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.180 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 20.830 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 22.20 REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL 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 : 0.007 6718 REMARK 3 ANGLE : 1.160 9159 REMARK 3 CHIRALITY : 0.067 1043 REMARK 3 PLANARITY : 0.006 1149 REMARK 3 DIHEDRAL : 13.225 2359 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 8 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: chain H and resid 1:113 REMARK 3 ORIGIN FOR THE GROUP (A): 0.9624 -17.3627 29.2686 REMARK 3 T TENSOR REMARK 3 T11: 0.1012 T22: 0.1159 REMARK 3 T33: 0.1519 T12: -0.0540 REMARK 3 T13: 0.0372 T23: -0.0322 REMARK 3 L TENSOR REMARK 3 L11: 2.4129 L22: 3.4520 REMARK 3 L33: 3.3309 L12: 0.3972 REMARK 3 L13: 0.8777 L23: 0.5183 REMARK 3 S TENSOR REMARK 3 S11: -0.1163 S12: 0.1585 S13: 0.0262 REMARK 3 S21: -0.2152 S22: 0.1156 S23: -0.1516 REMARK 3 S31: -0.2128 S32: 0.1324 S33: 0.0122 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: chain H and resid 114:223 REMARK 3 ORIGIN FOR THE GROUP (A): 15.0682 17.7825 15.0516 REMARK 3 T TENSOR REMARK 3 T11: 0.1610 T22: 0.2111 REMARK 3 T33: 0.0845 T12: -0.0857 REMARK 3 T13: 0.0009 T23: -0.0005 REMARK 3 L TENSOR REMARK 3 L11: 3.4264 L22: 2.7219 REMARK 3 L33: 4.1940 L12: 0.7253 REMARK 3 L13: 0.6180 L23: 0.3531 REMARK 3 S TENSOR REMARK 3 S11: 0.0533 S12: -0.1576 S13: 0.2026 REMARK 3 S21: 0.1242 S22: -0.0976 S23: -0.0195 REMARK 3 S31: -0.3839 S32: 0.4429 S33: 0.0295 REMARK 3 TLS GROUP : 3 REMARK 3 SELECTION: chain L and resid 1:108 REMARK 3 ORIGIN FOR THE GROUP (A): 13.7780 -7.9333 44.5408 REMARK 3 T TENSOR REMARK 3 T11: 0.1363 T22: 0.0937 REMARK 3 T33: 0.2196 T12: 0.0468 REMARK 3 T13: -0.0521 T23: -0.0458 REMARK 3 L TENSOR REMARK 3 L11: 2.9746 L22: 3.1412 REMARK 3 L33: 1.5724 L12: 2.0807 REMARK 3 L13: -0.0091 L23: 0.3261 REMARK 3 S TENSOR REMARK 3 S11: 0.0283 S12: 0.0574 S13: -0.3772 REMARK 3 S21: 0.2291 S22: 0.0778 S23: -0.4384 REMARK 3 S31: 0.0824 S32: 0.0866 S33: -0.0898 REMARK 3 TLS GROUP : 4 REMARK 3 SELECTION: chain L and resid 109:215 REMARK 3 ORIGIN FOR THE GROUP (A): 9.5176 14.9739 29.9033 REMARK 3 T TENSOR REMARK 3 T11: 0.1657 T22: 0.1546 REMARK 3 T33: 0.0749 T12: -0.0256 REMARK 3 T13: 0.0385 T23: 0.0099 REMARK 3 L TENSOR REMARK 3 L11: 1.4867 L22: 2.4276 REMARK 3 L33: 4.7823 L12: -0.6914 REMARK 3 L13: 1.9825 L23: -1.4766 REMARK 3 S TENSOR REMARK 3 S11: -0.0597 S12: 0.0353 S13: 0.0019 REMARK 3 S21: 0.0612 S22: 0.0697 S23: -0.0766 REMARK 3 S31: -0.2494 S32: -0.1374 S33: -0.0071 REMARK 3 TLS GROUP : 5 REMARK 3 SELECTION: chain A and resid 1:113 REMARK 3 ORIGIN FOR THE GROUP (A): 11.5196 48.7658 67.1485 REMARK 3 T TENSOR REMARK 3 T11: 0.2091 T22: 0.1240 REMARK 3 T33: 0.1905 T12: -0.0487 REMARK 3 T13: -0.0635 T23: 0.0119 REMARK 3 L TENSOR REMARK 3 L11: 4.4206 L22: 2.6737 REMARK 3 L33: 5.6345 L12: 1.2828 REMARK 3 L13: 1.9032 L23: 1.1753 REMARK 3 S TENSOR REMARK 3 S11: 0.2708 S12: -0.2037 S13: -0.0478 REMARK 3 S21: 0.2696 S22: -0.1575 S23: -0.2148 REMARK 3 S31: 0.2036 S32: 0.0147 S33: -0.0684 REMARK 3 TLS GROUP : 6 REMARK 3 SELECTION: chain A and resid 114:223 REMARK 3 ORIGIN FOR THE GROUP (A): 38.2441 18.9117 59.8778 REMARK 3 T TENSOR REMARK 3 T11: 0.1189 T22: 0.1725 REMARK 3 T33: 0.0670 T12: -0.0617 REMARK 3 T13: 0.0342 T23: 0.0169 REMARK 3 L TENSOR REMARK 3 L11: 2.8121 L22: 2.4942 REMARK 3 L33: 4.7271 L12: -0.1714 REMARK 3 L13: 0.8949 L23: 0.8297 REMARK 3 S TENSOR REMARK 3 S11: -0.1113 S12: 0.4130 S13: -0.0411 REMARK 3 S21: -0.1408 S22: -0.0113 S23: -0.0130 REMARK 3 S31: -0.1621 S32: 0.2026 S33: 0.0968 REMARK 3 TLS GROUP : 7 REMARK 3 SELECTION: chain B and resid 1:108 REMARK 3 ORIGIN FOR THE GROUP (A): 6.7090 40.5444 47.2981 REMARK 3 T TENSOR REMARK 3 T11: 0.0566 T22: 0.1282 REMARK 3 T33: 0.1842 T12: -0.0170 REMARK 3 T13: 0.0072 T23: 0.0547 REMARK 3 L TENSOR REMARK 3 L11: 1.0680 L22: 1.2125 REMARK 3 L33: 3.0589 L12: -0.1895 REMARK 3 L13: -0.9442 L23: 0.2049 REMARK 3 S TENSOR REMARK 3 S11: -0.0306 S12: -0.0130 S13: 0.0232 REMARK 3 S21: 0.0588 S22: -0.0431 S23: -0.2278 REMARK 3 S31: 0.1152 S32: 0.1089 S33: 0.0537 REMARK 3 TLS GROUP : 8 REMARK 3 SELECTION: chain B and resid 109:215 REMARK 3 ORIGIN FOR THE GROUP (A): 22.6031 17.1943 55.6640 REMARK 3 T TENSOR REMARK 3 T11: 0.0594 T22: 0.1023 REMARK 3 T33: 0.1212 T12: 0.0048 REMARK 3 T13: 0.0328 T23: -0.0051 REMARK 3 L TENSOR REMARK 3 L11: 2.4039 L22: 2.3270 REMARK 3 L33: 3.1895 L12: -0.2240 REMARK 3 L13: 1.0691 L23: -0.9683 REMARK 3 S TENSOR REMARK 3 S11: 0.0925 S12: -0.1665 S13: -0.0374 REMARK 3 S21: -0.0257 S22: 0.0358 S23: 0.2002 REMARK 3 S31: -0.0394 S32: -0.2680 S33: -0.0723 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 4JAM COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 28-FEB-13. REMARK 100 THE RCSB ID CODE IS RCSB077805. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 07-JUL-12 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 4.5 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 REMARK 200 MONOCHROMATOR : APS 22ID REMARK 200 OPTICS : APS 22ID 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 : 95840 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.650 REMARK 200 RESOLUTION RANGE LOW (A) : 50.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 1.700 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 98.4 REMARK 200 DATA REDUNDANCY : 3.400 REMARK 200 R MERGE (I) : NULL REMARK 200 R SYM (I) : 0.06700 REMARK 200 FOR THE DATA SET : 30.0000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.65 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.71 REMARK 200 COMPLETENESS FOR SHELL (%) : 90.9 REMARK 200 DATA REDUNDANCY IN SHELL : 2.30 REMARK 200 R MERGE FOR SHELL (I) : 0.53000 REMARK 200 R SYM FOR SHELL (I) : 0.53000 REMARK 200 FOR SHELL : 2.600 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: 3SE9 REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 44.81 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.23 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 170 MM AMMONIUM SULFATE, 25.5 % PEG REMARK 280 4000, 15% GLYCEROL, PH 4.5, VAPOR DIFFUSION, HANGING DROP, REMARK 280 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 73.18750 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: DIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 6650 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 19050 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -103.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: 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 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: 5990 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 19650 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -128.0 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 CYS H 216 REMARK 465 ASP H 217 REMARK 465 LYS H 218 REMARK 465 GLU L 210 REMARK 465 CYS L 211 REMARK 465 SER L 212 REMARK 465 GLN A 1 REMARK 465 SER A 28 REMARK 465 MET A 29 REMARK 465 SER A 215 REMARK 465 CYS A 216 REMARK 465 ASP A 217 REMARK 465 LYS A 218 REMARK 465 TYR B 2 REMARK 465 GLU B 210 REMARK 465 CYS B 211 REMARK 465 SER B 212 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 HG SER L 12 HZ1 LYS L 110 1.25 REMARK 500 HH11 ARG A 82A O HOH A 510 1.36 REMARK 500 HZ3 LYS A 206 O2 SO4 A 301 1.45 REMARK 500 HH12 ARG A 82A O HOH A 510 1.54 REMARK 500 OG SER L 12 HZ3 LYS L 110 1.56 REMARK 500 NH1 ARG A 82A O HOH A 510 1.67 REMARK 500 OE2 GLU A 148 O HOH A 423 1.73 REMARK 500 O HOH B 441 O HOH B 625 1.84 REMARK 500 O HOH H 488 O HOH L 553 1.88 REMARK 500 O LEU B 4 O HOH B 628 1.90 REMARK 500 OD2 ASP L 60 O HOH L 551 1.94 REMARK 500 O HOH B 575 O HOH B 613 1.95 REMARK 500 O HOH H 553 O HOH L 448 1.95 REMARK 500 O1 SO4 L 301 O HOH L 530 1.96 REMARK 500 OG SER L 12 NZ LYS L 110 1.96 REMARK 500 OG SER B 100 O HOH B 628 1.97 REMARK 500 O HOH B 599 O HOH B 600 1.97 REMARK 500 O HOH H 550 O HOH L 448 1.98 REMARK 500 O HOH L 504 O HOH L 506 1.98 REMARK 500 O HOH H 514 O HOH H 570 2.00 REMARK 500 O SER H 172 O HOH H 508 2.00 REMARK 500 O SER H 15 O HOH H 474 2.00 REMARK 500 NZ LYS L 156 O HOH L 501 2.00 REMARK 500 O HOH H 542 O HOH H 558 2.01 REMARK 500 O HOH L 504 O HOH L 515 2.02 REMARK 500 O2 SO4 A 302 O HOH A 527 2.02 REMARK 500 O HOH A 423 O HOH A 506 2.02 REMARK 500 O HOH A 403 O HOH A 507 2.03 REMARK 500 O2 EDO H 307 O HOH H 550 2.05 REMARK 500 O HOH B 580 O HOH B 582 2.06 REMARK 500 O HOH L 547 O HOH B 553 2.06 REMARK 500 O HOH A 466 O HOH A 498 2.07 REMARK 500 O HOH A 408 O HOH A 422 2.07 REMARK 500 NH1 ARG H 82A O HOH H 474 2.09 REMARK 500 O HOH H 515 O HOH H 524 2.09 REMARK 500 O HOH B 509 O HOH B 517 2.09 REMARK 500 O HOH B 534 O HOH B 580 2.10 REMARK 500 O2 SO4 H 303 O HOH H 517 2.11 REMARK 500 NZ LYS A 206 O2 SO4 A 301 2.11 REMARK 500 N GLY A 118 O HOH A 410 2.11 REMARK 500 O HOH H 543 O HOH H 579 2.12 REMARK 500 O HOH B 596 O HOH B 629 2.12 REMARK 500 O HOH H 511 O HOH H 512 2.12 REMARK 500 O HOH A 515 O HOH A 521 2.12 REMARK 500 O HOH H 500 O HOH H 501 2.13 REMARK 500 OG1 THR L 209 O HOH L 517 2.13 REMARK 500 O HOH A 526 O HOH A 547 2.14 REMARK 500 O HOH H 543 O HOH L 487 2.14 REMARK 500 O HOH A 529 O HOH B 596 2.14 REMARK 500 OG1 THR L 131 O HOH H 550 2.15 REMARK 500 REMARK 500 THIS ENTRY HAS 62 CLOSE CONTACTS 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 560 O HOH A 525 1454 1.96 REMARK 500 O HOH H 514 O HOH B 618 2546 1.97 REMARK 500 O HOH H 514 O HOH B 627 2546 1.98 REMARK 500 OE2 GLU L 123 O HOH A 410 1454 2.09 REMARK 500 O HOH H 578 O HOH B 624 2546 2.15 REMARK 500 O HOH H 572 O HOH B 455 1454 2.19 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 15 -10.46 95.02 REMARK 500 ASP H 144 65.06 62.89 REMARK 500 ASN L 51 -43.76 77.03 REMARK 500 THR L 95A -57.32 72.05 REMARK 500 ASP L 151 -116.54 58.41 REMARK 500 GLU L 198 -130.11 54.65 REMARK 500 SER A 15 -15.24 93.76 REMARK 500 ASP A 144 61.44 67.62 REMARK 500 THR A 160 -32.10 -131.69 REMARK 500 ASN B 51 -41.16 74.77 REMARK 500 TYR B 52 -5.32 -144.79 REMARK 500 THR B 95A -62.79 71.29 REMARK 500 ASP B 151 -117.07 53.54 REMARK 500 GLU B 198 -120.80 56.54 REMARK 500 REMARK 500 REMARK: NULL REMARK 525 REMARK 525 SOLVENT REMARK 525 REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER; REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE REMARK 525 NUMBER; I=INSERTION CODE): REMARK 525 REMARK 525 M RES CSSEQI REMARK 525 HOH A 513 DISTANCE = 6.42 ANGSTROMS 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 301 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 H 302 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 H 303 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 H 304 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 H 305 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 H 306 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO H 307 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO H 308 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO H 309 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO H 310 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO H 311 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL H 312 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 L 301 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO L 302 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 301 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 302 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 303 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO A 304 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO A 305 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO A 306 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO A 307 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 B 301 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 B 302 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 B 303 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 B 304 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 B 305 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 B 306 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO B 307 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO B 308 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 4JAN RELATED DB: PDB