REMARK 2 REMARK 2 RESOLUTION. 3.20 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX (PHENIX.REFINE: DEV_1243) 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) : 3.20 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 33.27 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.340 REMARK 3 COMPLETENESS FOR RANGE (%) : 86.2 REMARK 3 NUMBER OF REFLECTIONS : 16359 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.224 REMARK 3 R VALUE (WORKING SET) : 0.222 REMARK 3 FREE R VALUE : 0.254 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.050 REMARK 3 FREE R VALUE TEST SET COUNT : 758 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 33.2664 - 6.8763 0.88 2658 156 0.1961 0.2153 REMARK 3 2 6.8763 - 5.4658 0.89 2690 135 0.2541 0.2428 REMARK 3 3 5.4658 - 4.7771 0.89 2694 145 0.1986 0.2548 REMARK 3 4 4.7771 - 4.3414 0.88 2690 152 0.1857 0.2313 REMARK 3 5 4.3414 - 4.0308 0.89 2696 145 0.2015 0.2344 REMARK 3 6 4.0308 - 3.7935 0.88 2664 141 0.2233 0.2680 REMARK 3 7 3.7935 - 3.6037 0.88 2672 142 0.2565 0.3231 REMARK 3 8 3.6037 - 3.4470 0.87 2654 142 0.2836 0.3484 REMARK 3 9 3.4470 - 3.3145 0.84 2506 125 0.2929 0.3113 REMARK 3 10 3.3145 - 3.2002 0.72 2249 110 0.2955 0.3244 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 : NULL REMARK 3 B_SOL : NULL REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.420 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 28.580 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) : 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 : 0.003 4571 REMARK 3 ANGLE : 0.595 6212 REMARK 3 CHIRALITY : 0.043 720 REMARK 3 PLANARITY : 0.002 777 REMARK 3 DIHEDRAL : 9.905 1566 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 9 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: chain 'A' and (resid 858 through 945 ) REMARK 3 ORIGIN FOR THE GROUP (A): -10.6885 -21.0561 -76.4016 REMARK 3 T TENSOR REMARK 3 T11: 0.6152 T22: 0.4804 REMARK 3 T33: 0.6200 T12: 0.0091 REMARK 3 T13: 0.0499 T23: -0.0081 REMARK 3 L TENSOR REMARK 3 L11: 8.5921 L22: 4.8170 REMARK 3 L33: 3.9000 L12: 5.1063 REMARK 3 L13: 1.2734 L23: -0.1991 REMARK 3 S TENSOR REMARK 3 S11: 0.0903 S12: 0.3421 S13: 0.2061 REMARK 3 S21: 0.0237 S22: 0.3177 S23: -0.0210 REMARK 3 S31: -0.0595 S32: 0.6345 S33: -0.3399 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: chain 'A' and (resid 946 through 1023 ) REMARK 3 ORIGIN FOR THE GROUP (A): -21.9904 -38.2967 -78.7018 REMARK 3 T TENSOR REMARK 3 T11: 0.6833 T22: 0.3641 REMARK 3 T33: 0.6264 T12: -0.0700 REMARK 3 T13: 0.0235 T23: -0.0982 REMARK 3 L TENSOR REMARK 3 L11: 8.5854 L22: 9.4579 REMARK 3 L33: 6.2880 L12: 5.1156 REMARK 3 L13: -0.2401 L23: -2.5484 REMARK 3 S TENSOR REMARK 3 S11: 0.0111 S12: 0.3364 S13: -0.3986 REMARK 3 S21: 0.5074 S22: 0.2956 S23: 0.1361 REMARK 3 S31: 0.4169 S32: -0.1975 S33: -0.2366 REMARK 3 TLS GROUP : 3 REMARK 3 SELECTION: chain 'A' and (resid 1024 through 1295 ) REMARK 3 ORIGIN FOR THE GROUP (A): -3.4649 -10.7268 -40.5190 REMARK 3 T TENSOR REMARK 3 T11: 0.5881 T22: 0.5551 REMARK 3 T33: 0.4357 T12: 0.0047 REMARK 3 T13: 0.0229 T23: 0.0032 REMARK 3 L TENSOR REMARK 3 L11: 1.5884 L22: 1.0872 REMARK 3 L33: 5.3328 L12: 0.2054 REMARK 3 L13: 0.0157 L23: 0.0697 REMARK 3 S TENSOR REMARK 3 S11: 0.0404 S12: -0.3141 S13: 0.0141 REMARK 3 S21: 0.0322 S22: -0.0731 S23: -0.0334 REMARK 3 S31: -0.2764 S32: 0.1497 S33: 0.0801 REMARK 3 TLS GROUP : 4 REMARK 3 SELECTION: chain 'A' and (resid 1296 through 1342 ) REMARK 3 ORIGIN FOR THE GROUP (A): -9.4226 -17.8757 -38.6352 REMARK 3 T TENSOR REMARK 3 T11: 0.6268 T22: 0.7519 REMARK 3 T33: 0.6162 T12: -0.1590 REMARK 3 T13: -0.0570 T23: -0.0342 REMARK 3 L TENSOR REMARK 3 L11: 3.4054 L22: 5.5171 REMARK 3 L33: 3.1404 L12: -1.7404 REMARK 3 L13: 1.5743 L23: 2.5876 REMARK 3 S TENSOR REMARK 3 S11: -0.2385 S12: 0.1755 S13: -0.3117 REMARK 3 S21: -0.0211 S22: -0.3065 S23: 0.2656 REMARK 3 S31: 0.3310 S32: -0.4961 S33: 0.7024 REMARK 3 TLS GROUP : 5 REMARK 3 SELECTION: chain 'B' and (resid 1 through 66 ) REMARK 3 ORIGIN FOR THE GROUP (A): 0.8740 -16.4305 1.3250 REMARK 3 T TENSOR REMARK 3 T11: 0.7311 T22: 1.0416 REMARK 3 T33: 0.5409 T12: 0.0314 REMARK 3 T13: -0.0558 T23: 0.0940 REMARK 3 L TENSOR REMARK 3 L11: 2.9488 L22: 1.5066 REMARK 3 L33: 7.1940 L12: 0.2493 REMARK 3 L13: -0.1476 L23: 1.8003 REMARK 3 S TENSOR REMARK 3 S11: 0.1255 S12: -0.1215 S13: 0.0784 REMARK 3 S21: -0.1190 S22: 0.1655 S23: -0.0127 REMARK 3 S31: -0.0647 S32: 0.4730 S33: -0.2545 REMARK 3 TLS GROUP : 6 REMARK 3 SELECTION: chain 'B' and (resid 67 through 76 ) REMARK 3 ORIGIN FOR THE GROUP (A): 7.5875 -23.2135 0.3895 REMARK 3 T TENSOR REMARK 3 T11: 1.1343 T22: 1.0164 REMARK 3 T33: 0.9919 T12: 0.0133 REMARK 3 T13: -0.0629 T23: -0.2824 REMARK 3 L TENSOR REMARK 3 L11: 3.9654 L22: 5.6681 REMARK 3 L33: 8.7198 L12: 3.4148 REMARK 3 L13: -0.2600 L23: -5.0973 REMARK 3 S TENSOR REMARK 3 S11: -0.4219 S12: 0.7492 S13: -2.3604 REMARK 3 S21: -1.0025 S22: 0.0935 S23: -0.6815 REMARK 3 S31: 1.9354 S32: 0.2564 S33: 0.1982 REMARK 3 TLS GROUP : 7 REMARK 3 SELECTION: chain 'B' and (resid 77 through 99 ) REMARK 3 ORIGIN FOR THE GROUP (A): 0.7310 -14.4905 5.2220 REMARK 3 T TENSOR REMARK 3 T11: 0.7924 T22: 1.0371 REMARK 3 T33: 0.5923 T12: 0.2407 REMARK 3 T13: 0.0119 T23: -0.0759 REMARK 3 L TENSOR REMARK 3 L11: 7.9551 L22: 6.3519 REMARK 3 L33: 4.9406 L12: 1.9582 REMARK 3 L13: 5.0702 L23: 4.4182 REMARK 3 S TENSOR REMARK 3 S11: -0.1958 S12: 0.0326 S13: 0.2327 REMARK 3 S21: 1.1221 S22: 0.3986 S23: -0.2559 REMARK 3 S31: 0.4275 S32: 0.2709 S33: -0.1674 REMARK 3 TLS GROUP : 8 REMARK 3 SELECTION: chain 'B' and (resid 100 through 106 ) REMARK 3 ORIGIN FOR THE GROUP (A): -3.1113 -19.7768 -18.3220 REMARK 3 T TENSOR REMARK 3 T11: 0.5742 T22: 0.7800 REMARK 3 T33: 0.6570 T12: 0.0112 REMARK 3 T13: -0.0814 T23: -0.0238 REMARK 3 L TENSOR REMARK 3 L11: 3.2852 L22: 5.5353 REMARK 3 L33: 9.8324 L12: -3.9493 REMARK 3 L13: 2.3930 L23: -5.4073 REMARK 3 S TENSOR REMARK 3 S11: 0.5954 S12: -0.3662 S13: -0.7021 REMARK 3 S21: 0.8802 S22: 0.1102 S23: -0.2527 REMARK 3 S31: -0.7735 S32: 0.0070 S33: -0.5880 REMARK 3 TLS GROUP : 9 REMARK 3 SELECTION: chain 'B' and (resid 107 through 120 ) REMARK 3 ORIGIN FOR THE GROUP (A): -6.4466 -16.2829 3.7923 REMARK 3 T TENSOR REMARK 3 T11: 0.6242 T22: 0.9670 REMARK 3 T33: 0.8071 T12: 0.0766 REMARK 3 T13: 0.0665 T23: -0.0285 REMARK 3 L TENSOR REMARK 3 L11: 8.2999 L22: 5.7405 REMARK 3 L33: 7.6978 L12: 0.3264 REMARK 3 L13: 1.9027 L23: 4.3626 REMARK 3 S TENSOR REMARK 3 S11: -0.0423 S12: -0.3889 S13: 0.1744 REMARK 3 S21: 0.1042 S22: -0.3145 S23: 0.5271 REMARK 3 S31: -0.3788 S32: -1.5829 S33: 0.6969 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 4LDO COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 15-JUL-13. REMARK 100 THE RCSB ID CODE IS RCSB080498. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 23-FEB-13 REMARK 200 TEMPERATURE (KELVIN) : 78 REMARK 200 PH : 6.5 REMARK 200 NUMBER OF CRYSTALS USED : 41 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : APS REMARK 200 BEAMLINE : 23-ID-D REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.033 REMARK 200 MONOCHROMATOR : DOUBLE CRYSTAL CRYO-COOLED REMARK 200 SI(111) 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 : PHENIX (PHENIX.REFINE: DEV_1243) REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 16359 REMARK 200 RESOLUTION RANGE HIGH (A) : 3.200 REMARK 200 RESOLUTION RANGE LOW (A) : 33.300 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 92.7 REMARK 200 DATA REDUNDANCY : 5.500 REMARK 200 R MERGE (I) : 0.18800 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 6.0000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 3.20 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 3.30 REMARK 200 COMPLETENESS FOR SHELL (%) : 78.8 REMARK 200 DATA REDUNDANCY IN SHELL : 3.80 REMARK 200 R MERGE FOR SHELL (I) : 0.67900 REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : 1.900 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 4LDE REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 67.35 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.77 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 100 MM MES PH 6.2-6.7, 40-100 MM REMARK 280 AMMONIUM PHOSPHATE DIBASIC, 18-24% PEG400, LIPIDIC CUBIC PHASE, REMARK 280 TEMPERATURE 293K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X+1/2,-Y,Z+1/2 REMARK 290 3555 -X,Y+1/2,-Z+1/2 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 24.83500 REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 151.55000 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 33.24000 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 151.55000 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 24.83500 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 33.24000 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: DIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 2310 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 27860 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -18.0 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 A 852 REMARK 465 TYR A 853 REMARK 465 LYS A 854 REMARK 465 ASP A 855 REMARK 465 ASP A 856 REMARK 465 ASP A 857 REMARK 465 LYS A 1260 REMARK 465 ILE A 1261 REMARK 465 ASP A 1262 REMARK 465 ARG A 1343 REMARK 465 ARG A 1344 REMARK 465 SER A 1345 REMARK 465 SER A 1346 REMARK 465 LEU A 1347 REMARK 465 LYS A 1348 REMARK 470 REMARK 470 MISSING ATOM REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER; REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 470 I=INSERTION CODE): REMARK 470 M RES CSSEQI ATOMS REMARK 470 ASP A 858 CG OD1 OD2 REMARK 470 LEU A 862 CG CD1 CD2 REMARK 470 GLU A 887 CG CD OE1 OE2 REMARK 470 LYS A 913 CG CD CE NZ REMARK 470 LYS A 930 CG CD CE NZ REMARK 470 ARG A 945 CG CD NE CZ NH1 NH2 REMARK 470 ARG A1002 CG CD NE CZ NH1 NH2 REMARK 470 ASN A1005 CG OD1 ND2 REMARK 470 LYS A1012 CG CD CE NZ REMARK 470 LYS A1060 CG CD CE NZ REMARK 470 GLU A1062 CG CD OE1 OE2 REMARK 470 ARG A1063 CG CD NE CZ NH1 NH2 REMARK 470 LYS A1149 CG CD CE NZ REMARK 470 PHE A1223 CG CD1 CD2 CE1 CE2 CZ REMARK 470 LYS A1227 CG CD CE NZ REMARK 470 GLN A1231 CG CD OE1 NE2 REMARK 470 LYS A1263 CG CD CE NZ REMARK 470 PHE A1264 CD1 CD2 CE1 CE2 CZ REMARK 470 LEU A1266 CG CD1 CD2 REMARK 470 LYS A1270 CG CD CE NZ REMARK 470 LEU A1302 CG CD1 CD2 REMARK 470 GLN B 1 CG CD OE1 NE2 REMARK 470 GLN B 13 CG CD OE1 NE2 REMARK 470 SER B 25 OG REMARK 470 LYS B 43 CG CD CE NZ REMARK 470 GLN B 44 CG CD OE1 NE2 REMARK 470 LYS B 64 CG CD CE NZ REMARK 470 LYS B 86 CD CE NZ REMARK 470 SER B 120 OG 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 PHE A 864 85.85 66.52 REMARK 500 SER A 955 33.60 -86.34 REMARK 500 PHE A 979 77.24 -67.91 REMARK 500 LYS A1097 -12.63 66.18 REMARK 500 PHE A1101 -20.76 -144.49 REMARK 500 SER A1165 -83.19 -121.88 REMARK 500 CYS A1191 41.51 -144.38 REMARK 500 PHE A1264 56.31 36.46 REMARK 500 CYS A1327 47.02 -141.22 REMARK 500 PRO B 41 103.12 -56.84 REMARK 500 ALA B 49 118.66 -160.42 REMARK 500 ALA B 74 -19.84 -140.84 REMARK 500 ILE B 103 -56.74 62.67 REMARK 500 REMARK 500 REMARK: NULL REMARK 610 REMARK 610 MISSING HETEROATOM REMARK 610 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER; REMARK 610 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 610 I=INSERTION CODE): REMARK 610 M RES C SSEQI REMARK 610 1WV A 1401 REMARK 620 REMARK 620 METAL COORDINATION REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 NA A1403 NA REMARK 620 N RES CSSEQI ATOM REMARK 620 1 ASN A1103 OD1 REMARK 620 2 CYS A1190 O 116.1 REMARK 620 3 HOH A1502 O 110.1 99.1 REMARK 620 4 GLU A1187 O 71.4 97.5 160.3 REMARK 620 5 CYS A1184 O 129.6 103.4 92.2 73.5 REMARK 620 N 1 2 3 4 REMARK 650 REMARK 650 HELIX REMARK 650 DETERMINATION METHOD: AUTHOR DETERMINED REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 1WV A 1401 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ALE A 1402 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NA A 1403 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NA A 1404 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 4LDE RELATED DB: PDB REMARK 900 THE SAME PROTEIN COMPLEXED TO BI167107 REMARK 900 RELATED ID: 4LDL RELATED DB: PDB REMARK 900 THE SAME PROTEIN COMPLEXED TO HYDROXYBENZYLISOPROTERENOL