REMARK 2 REMARK 2 RESOLUTION. 2.75 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX (PHENIX.REFINE) 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) : 2.75 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 33.26 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 0.180 REMARK 3 COMPLETENESS FOR RANGE (%) : 89.7 REMARK 3 NUMBER OF REFLECTIONS : 23502 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.216 REMARK 3 R VALUE (WORKING SET) : 0.213 REMARK 3 FREE R VALUE : 0.274 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 4.890 REMARK 3 FREE R VALUE TEST SET COUNT : 1149 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 33.2580 - 5.4842 0.92 3059 175 0.2252 0.2948 REMARK 3 2 5.4842 - 4.3561 0.94 2940 165 0.1723 0.2122 REMARK 3 3 4.3561 - 3.8064 0.94 2957 126 0.1806 0.2343 REMARK 3 4 3.8064 - 3.4587 0.94 2911 149 0.2035 0.2715 REMARK 3 5 3.4587 - 3.2110 0.92 2820 137 0.2300 0.3185 REMARK 3 6 3.2110 - 3.0219 0.90 2766 146 0.2259 0.2976 REMARK 3 7 3.0219 - 2.8706 0.86 2626 127 0.2520 0.2797 REMARK 3 8 2.8706 - 2.7457 0.75 2274 124 0.2883 0.4061 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 : 0.33 REMARK 3 B_SOL : 33.71 REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 2.860 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) : -0.22350 REMARK 3 B22 (A**2) : -0.22350 REMARK 3 B33 (A**2) : -0.68550 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 7025 REMARK 3 ANGLE : 0.742 9545 REMARK 3 CHIRALITY : 0.054 1095 REMARK 3 PLANARITY : 0.004 1208 REMARK 3 DIHEDRAL : 14.164 2486 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 1:106 REMARK 3 ORIGIN FOR THE GROUP (A): -23.4708 -0.9255 -9.0660 REMARK 3 T TENSOR REMARK 3 T11: 0.2928 T22: 0.2653 REMARK 3 T33: 0.2036 T12: -0.1287 REMARK 3 T13: -0.0268 T23: 0.0273 REMARK 3 L TENSOR REMARK 3 L11: 1.4151 L22: 2.2045 REMARK 3 L33: 1.4865 L12: 1.4149 REMARK 3 L13: -0.4145 L23: 1.6855 REMARK 3 S TENSOR REMARK 3 S11: -0.0452 S12: 0.1324 S13: 0.1106 REMARK 3 S21: -0.2761 S22: -0.0415 S23: 0.1061 REMARK 3 S31: 0.0649 S32: -0.1003 S33: 0.0566 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: CHAIN L AND RESID 107:213 REMARK 3 ORIGIN FOR THE GROUP (A): -43.0189 -16.2108 18.3653 REMARK 3 T TENSOR REMARK 3 T11: 0.1992 T22: 0.2056 REMARK 3 T33: 0.2294 T12: -0.0805 REMARK 3 T13: 0.0546 T23: 0.0341 REMARK 3 L TENSOR REMARK 3 L11: 0.0995 L22: 1.0317 REMARK 3 L33: 3.1220 L12: 0.1807 REMARK 3 L13: -0.4311 L23: -0.4463 REMARK 3 S TENSOR REMARK 3 S11: 0.0800 S12: 0.1252 S13: 0.1228 REMARK 3 S21: -0.0812 S22: 0.0884 S23: 0.2233 REMARK 3 S31: -0.4607 S32: -0.2987 S33: -0.1923 REMARK 3 TLS GROUP : 3 REMARK 3 SELECTION: CHAIN H AND RESID 1:113 REMARK 3 ORIGIN FOR THE GROUP (A): -12.9744 10.1987 7.0740 REMARK 3 T TENSOR REMARK 3 T11: 0.1836 T22: 0.2134 REMARK 3 T33: 0.3572 T12: -0.1073 REMARK 3 T13: -0.0490 T23: 0.0502 REMARK 3 L TENSOR REMARK 3 L11: -0.0633 L22: 1.9614 REMARK 3 L33: 1.6700 L12: 0.1309 REMARK 3 L13: -0.1713 L23: -0.2601 REMARK 3 S TENSOR REMARK 3 S11: 0.0006 S12: -0.1507 S13: -0.2686 REMARK 3 S21: 0.3249 S22: -0.1834 S23: -0.4936 REMARK 3 S31: 0.0676 S32: 0.2981 S33: 0.3593 REMARK 3 TLS GROUP : 4 REMARK 3 SELECTION: CHAIN H AND RESID 114:218 REMARK 3 ORIGIN FOR THE GROUP (A): -27.0619 -12.2489 22.5495 REMARK 3 T TENSOR REMARK 3 T11: 0.3298 T22: 0.1572 REMARK 3 T33: 0.3779 T12: -0.0695 REMARK 3 T13: 0.0647 T23: 0.0471 REMARK 3 L TENSOR REMARK 3 L11: 0.7264 L22: 1.2214 REMARK 3 L33: 0.7817 L12: 0.4767 REMARK 3 L13: 0.7276 L23: 0.0304 REMARK 3 S TENSOR REMARK 3 S11: 0.1323 S12: 0.0874 S13: -0.1415 REMARK 3 S21: -0.4660 S22: -0.0411 S23: -0.0896 REMARK 3 S31: -0.2642 S32: 0.2727 S33: -0.1460 REMARK 3 TLS GROUP : 5 REMARK 3 SELECTION: CHAIN B AND RESID 1:106 REMARK 3 ORIGIN FOR THE GROUP (A): -45.0990 23.2143 -9.3561 REMARK 3 T TENSOR REMARK 3 T11: 0.4955 T22: 0.4956 REMARK 3 T33: 0.1943 T12: -0.2927 REMARK 3 T13: -0.0170 T23: 0.0713 REMARK 3 L TENSOR REMARK 3 L11: 0.8408 L22: 1.9170 REMARK 3 L33: 0.8572 L12: 0.7967 REMARK 3 L13: 0.6776 L23: -0.3062 REMARK 3 S TENSOR REMARK 3 S11: -0.2312 S12: 0.5355 S13: -0.0951 REMARK 3 S21: -0.3402 S22: 0.0012 S23: -0.2464 REMARK 3 S31: 0.2279 S32: -0.1064 S33: 0.1393 REMARK 3 TLS GROUP : 6 REMARK 3 SELECTION: CHAIN B AND RESID 107:213 REMARK 3 ORIGIN FOR THE GROUP (A): -26.0834 37.6898 18.7756 REMARK 3 T TENSOR REMARK 3 T11: 0.3855 T22: 0.4182 REMARK 3 T33: 0.2269 T12: -0.0918 REMARK 3 T13: -0.0502 T23: 0.0126 REMARK 3 L TENSOR REMARK 3 L11: 1.0756 L22: 1.2942 REMARK 3 L33: 2.9405 L12: -0.0036 REMARK 3 L13: 0.8481 L23: -1.1318 REMARK 3 S TENSOR REMARK 3 S11: -0.0461 S12: -0.1814 S13: 0.1954 REMARK 3 S21: 0.2233 S22: -0.1814 S23: -0.2009 REMARK 3 S31: 0.0465 S32: 0.3577 S33: 0.2485 REMARK 3 TLS GROUP : 7 REMARK 3 SELECTION: CHAIN A AND RESID 1:113 REMARK 3 ORIGIN FOR THE GROUP (A): -55.7291 11.6259 6.3139 REMARK 3 T TENSOR REMARK 3 T11: 0.3375 T22: 0.3957 REMARK 3 T33: 0.3095 T12: -0.1943 REMARK 3 T13: -0.1098 T23: 0.1049 REMARK 3 L TENSOR REMARK 3 L11: 0.4857 L22: 2.0396 REMARK 3 L33: 1.8537 L12: 0.9401 REMARK 3 L13: 0.6832 L23: 0.4276 REMARK 3 S TENSOR REMARK 3 S11: -0.0272 S12: -0.1227 S13: -0.0355 REMARK 3 S21: 0.2127 S22: -0.0362 S23: 0.0670 REMARK 3 S31: 0.1485 S32: -0.5089 S33: 0.0114 REMARK 3 TLS GROUP : 8 REMARK 3 SELECTION: CHAIN A AND RESID 114:218 REMARK 3 ORIGIN FOR THE GROUP (A): -42.0691 33.4886 22.6963 REMARK 3 T TENSOR REMARK 3 T11: 0.3509 T22: 0.2704 REMARK 3 T33: 0.3397 T12: -0.0465 REMARK 3 T13: -0.0565 T23: -0.0037 REMARK 3 L TENSOR REMARK 3 L11: 1.4273 L22: 0.9020 REMARK 3 L33: 3.7333 L12: -0.9699 REMARK 3 L13: -0.0193 L23: -1.7035 REMARK 3 S TENSOR REMARK 3 S11: 0.1404 S12: -0.0267 S13: 0.3398 REMARK 3 S21: 0.0603 S22: 0.1040 S23: 0.1135 REMARK 3 S31: -0.1965 S32: -0.4231 S33: -0.2044 REMARK 3 TLS GROUP : 9 REMARK 3 SELECTION: CHAIN P REMARK 3 ORIGIN FOR THE GROUP (A): -1.7019 14.5149 -12.1694 REMARK 3 T TENSOR REMARK 3 T11: 0.7614 T22: 0.5266 REMARK 3 T33: 0.5419 T12: -0.3316 REMARK 3 T13: 0.2524 T23: 0.0978 REMARK 3 L TENSOR REMARK 3 L11: 1.1412 L22: 2.6752 REMARK 3 L33: 4.1223 L12: -1.0066 REMARK 3 L13: -0.3718 L23: 0.6891 REMARK 3 S TENSOR REMARK 3 S11: 0.0831 S12: -0.1026 S13: 0.5171 REMARK 3 S21: -0.2798 S22: -0.5869 S23: -1.5353 REMARK 3 S31: -0.8815 S32: 0.6739 S33: 0.3686 REMARK 3 TLS GROUP : 10 REMARK 3 SELECTION: CHAIN C REMARK 3 ORIGIN FOR THE GROUP (A): -66.9426 7.9590 -13.2454 REMARK 3 T TENSOR REMARK 3 T11: 1.0160 T22: 0.7162 REMARK 3 T33: 0.3704 T12: -0.4602 REMARK 3 T13: -0.1897 T23: 0.0115 REMARK 3 L TENSOR REMARK 3 L11: 0.4483 L22: -0.4464 REMARK 3 L33: 0.7687 L12: -1.4767 REMARK 3 L13: -3.5778 L23: -0.7635 REMARK 3 S TENSOR REMARK 3 S11: -0.9076 S12: 0.8322 S13: 0.1063 REMARK 3 S21: 0.2797 S22: -0.1137 S23: 0.6329 REMARK 3 S31: 0.6518 S32: -0.4986 S33: 0.4041 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 L and (resseq 1:209 ) REMARK 3 SELECTION : chain B and (resseq 1:209 ) REMARK 3 ATOM PAIRS NUMBER : 1607 REMARK 3 RMSD : 0.010 REMARK 3 NCS GROUP : 2 REMARK 3 NCS OPERATOR : 1 REMARK 3 REFERENCE SELECTION: chain H and (resseq 1:128 or resseq 137: REMARK 3 215 ) REMARK 3 SELECTION : chain A and (resseq 1:128 or resseq 137: REMARK 3 215 ) REMARK 3 ATOM PAIRS NUMBER : 1620 REMARK 3 RMSD : 0.010 REMARK 3 NCS GROUP : 3 REMARK 3 NCS OPERATOR : 1 REMARK 3 REFERENCE SELECTION: chain P and (resseq 4:27 ) REMARK 3 SELECTION : chain C and (resseq 4:27 ) REMARK 3 ATOM PAIRS NUMBER : 188 REMARK 3 RMSD : 0.142 REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 3IXT COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 18-SEP-09. REMARK 100 THE RCSB ID CODE IS RCSB054999. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 04-APR-09 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 6.5 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) : 0.82656 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 : 23510 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.750 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 (%) : 93.5 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) : 2.75 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.85 REMARK 200 COMPLETENESS FOR SHELL (%) : 88.3 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: PDB ENTRY 2HWZ REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 48.31 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.38 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 17.5% PEG 8000, 0.2 M ZINC ACETATE, REMARK 280 0.1 M CACODYLATE PH 6.5, VAPOR DIFFUSION, HANGING DROP, REMARK 280 TEMPERATURE 293K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 43 21 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+1/2,X+1/2,Z+3/4 REMARK 290 4555 Y+1/2,-X+1/2,Z+1/4 REMARK 290 5555 -X+1/2,Y+1/2,-Z+3/4 REMARK 290 6555 X+1/2,-Y+1/2,-Z+1/4 REMARK 290 7555 Y,X,-Z REMARK 290 8555 -Y,-X,-Z+1/2 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 116.02850 REMARK 290 SMTRY1 3 0.000000 -1.000000 0.000000 45.37600 REMARK 290 SMTRY2 3 1.000000 0.000000 0.000000 45.37600 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 174.04275 REMARK 290 SMTRY1 4 0.000000 1.000000 0.000000 45.37600 REMARK 290 SMTRY2 4 -1.000000 0.000000 0.000000 45.37600 REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 58.01425 REMARK 290 SMTRY1 5 -1.000000 0.000000 0.000000 45.37600 REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 45.37600 REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 174.04275 REMARK 290 SMTRY1 6 1.000000 0.000000 0.000000 45.37600 REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 45.37600 REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 58.01425 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 0.00000 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 116.02850 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 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 A 220 LIES ON A SPECIAL POSITION. REMARK 375 HOH A 242 LIES ON A SPECIAL POSITION. 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 GLU L 213 REMARK 465 CYS L 214 REMARK 465 SER H 128 REMARK 465 LYS H 129 REMARK 465 SER H 130 REMARK 465 THR H 131 REMARK 465 SER H 132 REMARK 465 GLY H 133 REMARK 465 GLY H 134 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 SER A 127 REMARK 465 SER A 128 REMARK 465 LYS A 129 REMARK 465 SER A 130 REMARK 465 THR A 131 REMARK 465 SER A 132 REMARK 465 GLY A 133 REMARK 465 GLY A 134 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 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 LEU L 47 -60.94 -95.96 REMARK 500 THR L 51 -42.08 80.66 REMARK 500 SER L 60 -7.31 -59.79 REMARK 500 PRO L 141 -176.03 -67.92 REMARK 500 LYS L 190 -69.88 -103.23 REMARK 500 THR H 15 -19.33 71.31 REMARK 500 LEU H 63 41.55 -101.03 REMARK 500 ASP H 65 68.45 -103.30 REMARK 500 ASP H 144 69.98 61.98 REMARK 500 PRO H 147 -156.86 -99.34 REMARK 500 LEU B 47 -60.91 -96.09 REMARK 500 THR B 51 -42.38 80.84 REMARK 500 SER B 60 -7.38 -59.32 REMARK 500 PRO B 141 -176.67 -67.85 REMARK 500 LYS B 190 -69.62 -103.44 REMARK 500 THR A 15 -19.88 70.61 REMARK 500 LEU A 63 41.30 -100.41 REMARK 500 ASP A 65 68.38 -103.39 REMARK 500 ASP A 144 69.96 62.57 REMARK 500 PRO A 147 -157.03 -99.48 REMARK 500 ASN C 276 -72.79 -73.53 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 ASN P 277 21.0 L L OUTSIDE RANGE 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 235 DISTANCE = 6.45 ANGSTROMS REMARK 525 HOH A 238 DISTANCE = 6.82 ANGSTROMS REMARK 525 HOH B 240 DISTANCE = 5.14 ANGSTROMS REMARK 525 HOH H 247 DISTANCE = 5.63 ANGSTROMS REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO P 1 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO A 219 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO C 2