REMARK 1 REMARK 2 REMARK 2 RESOLUTION. 2.17 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX 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) : 2.17 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 85.64 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.350 REMARK 3 COMPLETENESS FOR RANGE (%) : 87.4 REMARK 3 NUMBER OF REFLECTIONS : 74902 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.226 REMARK 3 R VALUE (WORKING SET) : 0.223 REMARK 3 FREE R VALUE : 0.267 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 7.720 REMARK 3 FREE R VALUE TEST SET COUNT : 5781 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 85.7028 - 6.7514 0.99 2873 240 0.2160 0.2289 REMARK 3 2 6.7514 - 5.3590 1.00 2722 243 0.1855 0.2045 REMARK 3 3 5.3590 - 4.6817 1.00 2718 221 0.1589 0.1969 REMARK 3 4 4.6817 - 4.2536 1.00 2672 215 0.1585 0.1961 REMARK 3 5 4.2536 - 3.9488 1.00 2647 241 0.1697 0.2215 REMARK 3 6 3.9488 - 3.7159 1.00 2606 229 0.1789 0.2156 REMARK 3 7 3.7159 - 3.5298 0.98 2634 215 0.1792 0.2356 REMARK 3 8 3.5298 - 3.3762 0.96 2539 223 0.1958 0.2518 REMARK 3 9 3.3762 - 3.2462 0.94 2428 215 0.2090 0.2646 REMARK 3 10 3.2462 - 3.1342 0.92 2455 210 0.2156 0.2573 REMARK 3 11 3.1342 - 3.0362 0.90 2355 176 0.2209 0.2531 REMARK 3 12 3.0362 - 2.9494 0.90 2396 197 0.2323 0.3182 REMARK 3 13 2.9494 - 2.8717 0.89 2276 207 0.2331 0.2971 REMARK 3 14 2.8717 - 2.8017 0.88 2315 199 0.2348 0.3073 REMARK 3 15 2.8017 - 2.7380 0.87 2284 175 0.2279 0.3089 REMARK 3 16 2.7380 - 2.6797 0.87 2290 192 0.2316 0.2906 REMARK 3 17 2.6797 - 2.6261 0.87 2289 192 0.2373 0.3180 REMARK 3 18 2.6261 - 2.5765 0.86 2207 188 0.2490 0.2832 REMARK 3 19 2.5765 - 2.5305 0.86 2255 186 0.2495 0.2899 REMARK 3 20 2.5305 - 2.4876 0.85 2205 204 0.2421 0.3116 REMARK 3 21 2.4876 - 2.4475 0.85 2217 181 0.2466 0.3170 REMARK 3 22 2.4475 - 2.4098 0.83 2132 194 0.2626 0.3144 REMARK 3 23 2.4098 - 2.3744 0.83 2187 173 0.2635 0.3246 REMARK 3 24 2.3744 - 2.3409 0.82 2149 168 0.2687 0.3148 REMARK 3 25 2.3409 - 2.3093 0.78 2037 153 0.2743 0.3375 REMARK 3 26 2.3093 - 2.2793 0.79 2076 174 0.2819 0.3633 REMARK 3 27 2.2793 - 2.2508 0.77 1998 168 0.2868 0.3339 REMARK 3 28 2.2508 - 2.2237 0.77 1998 160 0.3002 0.3751 REMARK 3 29 2.2237 - 2.1978 0.75 1965 150 0.3095 0.3448 REMARK 3 30 2.1978 - 2.1730 0.46 1196 92 0.3082 0.3535 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 : 0.34 REMARK 3 B_SOL : 46.62 REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.340 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 31.570 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 29.40 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 42.28 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : -2.34500 REMARK 3 B22 (A**2) : 2.33510 REMARK 3 B33 (A**2) : -5.78780 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 : 0.020 10551 REMARK 3 ANGLE : 1.448 14331 REMARK 3 CHIRALITY : 0.134 1568 REMARK 3 PLANARITY : 0.010 1861 REMARK 3 DIHEDRAL : 19.504 3701 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 6 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: CHAIN A REMARK 3 ORIGIN FOR THE GROUP (A): -39.3140 -34.2428 34.3929 REMARK 3 T TENSOR REMARK 3 T11: 0.1060 T22: 0.4558 REMARK 3 T33: 0.0707 T12: -0.0383 REMARK 3 T13: -0.0057 T23: -0.0036 REMARK 3 L TENSOR REMARK 3 L11: 0.4522 L22: 0.2457 REMARK 3 L33: 0.7274 L12: -0.0410 REMARK 3 L13: -0.4936 L23: 0.0165 REMARK 3 S TENSOR REMARK 3 S11: -0.0741 S12: -0.0805 S13: -0.0183 REMARK 3 S21: 0.0245 S22: 0.1049 S23: -0.0184 REMARK 3 S31: -0.0108 S32: 0.3042 S33: -0.0333 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: CHAIN B REMARK 3 ORIGIN FOR THE GROUP (A): -17.7771 34.4401 -34.3879 REMARK 3 T TENSOR REMARK 3 T11: 0.0963 T22: 0.3847 REMARK 3 T33: 0.0536 T12: -0.0207 REMARK 3 T13: -0.0097 T23: -0.0227 REMARK 3 L TENSOR REMARK 3 L11: 0.2279 L22: 0.2060 REMARK 3 L33: 0.4442 L12: 0.0037 REMARK 3 L13: 0.1887 L23: -0.0943 REMARK 3 S TENSOR REMARK 3 S11: -0.0080 S12: 0.1099 S13: 0.0158 REMARK 3 S21: -0.0754 S22: 0.0501 S23: 0.0068 REMARK 3 S31: -0.0998 S32: -0.1419 S33: -0.0512 REMARK 3 TLS GROUP : 3 REMARK 3 SELECTION: CHAIN C REMARK 3 ORIGIN FOR THE GROUP (A): 9.8240 20.0000 11.7524 REMARK 3 T TENSOR REMARK 3 T11: 0.2336 T22: 0.1080 REMARK 3 T33: 0.0874 T12: -0.0472 REMARK 3 T13: -0.0778 T23: 0.0287 REMARK 3 L TENSOR REMARK 3 L11: 0.3837 L22: 0.2171 REMARK 3 L33: 0.2414 L12: 0.3829 REMARK 3 L13: 0.4055 L23: 0.3008 REMARK 3 S TENSOR REMARK 3 S11: 0.2141 S12: -0.0382 S13: -0.1926 REMARK 3 S21: 0.2335 S22: -0.0884 S23: -0.1415 REMARK 3 S31: 0.2698 S32: -0.0855 S33: -0.1569 REMARK 3 TLS GROUP : 4 REMARK 3 SELECTION: CHAIN D REMARK 3 ORIGIN FOR THE GROUP (A): -7.1002 13.1390 2.9730 REMARK 3 T TENSOR REMARK 3 T11: 0.1521 T22: 0.0617 REMARK 3 T33: 0.0739 T12: -0.0657 REMARK 3 T13: 0.0180 T23: 0.0083 REMARK 3 L TENSOR REMARK 3 L11: 0.1283 L22: 0.2656 REMARK 3 L33: 0.0958 L12: 0.1320 REMARK 3 L13: -0.0212 L23: -0.0925 REMARK 3 S TENSOR REMARK 3 S11: 0.1095 S12: -0.0461 S13: -0.0230 REMARK 3 S21: 0.1673 S22: -0.1040 S23: 0.1421 REMARK 3 S31: 0.0055 S32: 0.0051 S33: -0.0385 REMARK 3 TLS GROUP : 5 REMARK 3 SELECTION: CHAIN E REMARK 3 ORIGIN FOR THE GROUP (A): -11.4421 -20.2017 -11.8031 REMARK 3 T TENSOR REMARK 3 T11: 0.1393 T22: 0.2456 REMARK 3 T33: 0.0022 T12: -0.0835 REMARK 3 T13: 0.0008 T23: 0.0215 REMARK 3 L TENSOR REMARK 3 L11: 0.1188 L22: 0.0558 REMARK 3 L33: 0.1056 L12: -0.0716 REMARK 3 L13: -0.2029 L23: 0.0599 REMARK 3 S TENSOR REMARK 3 S11: 0.0441 S12: -0.0653 S13: 0.0225 REMARK 3 S21: -0.0690 S22: -0.0399 S23: -0.0076 REMARK 3 S31: -0.2055 S32: 0.1703 S33: -0.0075 REMARK 3 TLS GROUP : 6 REMARK 3 SELECTION: CHAIN F REMARK 3 ORIGIN FOR THE GROUP (A): -27.9406 -13.2175 -4.7473 REMARK 3 T TENSOR REMARK 3 T11: -0.0400 T22: 0.0403 REMARK 3 T33: -0.0416 T12: -0.0852 REMARK 3 T13: 0.0154 T23: -0.0052 REMARK 3 L TENSOR REMARK 3 L11: 0.3497 L22: 0.2812 REMARK 3 L33: 0.0279 L12: 0.2123 REMARK 3 L13: -0.2949 L23: -0.1837 REMARK 3 S TENSOR REMARK 3 S11: 0.0706 S12: -0.1494 S13: 0.0277 REMARK 3 S21: 0.0305 S22: -0.0689 S23: 0.1243 REMARK 3 S31: -0.0197 S32: 0.0601 S33: -0.0241 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 3BN9 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 21-JAN-08. REMARK 100 THE RCSB ID CODE IS RCSB045726. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 12-SEP-07 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 8.0 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : ALS REMARK 200 BEAMLINE : 8.3.1 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 : KOHZU DOUBLE CRYSTAL SI (111) REMARK 200 OPTICS : KOHZU DOUBLE CRYSTAL SI (111) REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : ADSC QUANTUM 315 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : ELVES REMARK 200 DATA SCALING SOFTWARE : HKL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 74972 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.173 REMARK 200 RESOLUTION RANGE LOW (A) : 85.640 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 89.4 REMARK 200 DATA REDUNDANCY : 3.000 REMARK 200 R MERGE (I) : 0.09100 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 7.5000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.17 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.30 REMARK 200 COMPLETENESS FOR SHELL (%) : 77.4 REMARK 200 DATA REDUNDANCY IN SHELL : 2.50 REMARK 200 R MERGE FOR SHELL (I) : 0.56900 REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : 1.700 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 1EAX, 2HFF REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 54.78 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.72 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 16% PEG 5000 MME, 0.21M AMSO4, 0.1M REMARK 280 TRIS, PH 8.0, VAPOR DIFFUSION, HANGING DROP, 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 24.31250 REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 100.58000 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 81.63950 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 100.58000 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 24.31250 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 81.63950 REMARK 290 SMTRY3 4 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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TRIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 7670 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 27450 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -14.3 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: B, C, D 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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TRIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 6680 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 27880 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -31.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, E, F 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 ARG C 211 REMARK 465 GLY C 212 REMARK 465 GLU C 213 REMARK 465 CYS C 214 REMARK 465 SER D 127 REMARK 465 SER D 128 REMARK 465 LYS D 129 REMARK 465 SER D 130 REMARK 465 THR D 131 REMARK 465 SER D 132 REMARK 465 GLY D 133 REMARK 465 GLY D 134 REMARK 465 THR D 135 REMARK 465 ALA D 136 REMARK 465 ALA D 137 REMARK 465 SER D 186 REMARK 465 SER D 187 REMARK 465 SER D 188 REMARK 465 LEU D 189 REMARK 465 GLY D 190 REMARK 465 THR D 191 REMARK 465 GLN D 192 REMARK 465 SER D 215 REMARK 465 CYS D 216 REMARK 465 ALA D 217 REMARK 465 ALA D 218 REMARK 465 ALA D 219 REMARK 465 HIS D 220 REMARK 465 HIS D 221 REMARK 465 HIS D 222 REMARK 465 HIS D 223 REMARK 465 HIS D 224 REMARK 465 HIS D 225 REMARK 465 GLY D 226 REMARK 465 ALA D 227 REMARK 465 ALA D 228 REMARK 465 GLU D 229 REMARK 465 GLN D 230 REMARK 465 LYS D 231 REMARK 465 LEU D 232 REMARK 465 ILE D 233 REMARK 465 SER D 234 REMARK 465 GLU D 235 REMARK 465 GLU D 236 REMARK 465 ASP D 237 REMARK 465 LEU D 238 REMARK 465 ASN D 239 REMARK 465 GLY D 240 REMARK 465 ALA D 241 REMARK 465 ALA D 242 REMARK 465 GLY E 212 REMARK 465 GLU E 213 REMARK 465 CYS E 214 REMARK 465 SER F 127 REMARK 465 SER F 128 REMARK 465 LYS F 129 REMARK 465 SER F 130 REMARK 465 THR F 131 REMARK 465 SER F 215 REMARK 465 CYS F 216 REMARK 465 ALA F 217 REMARK 465 ALA F 218 REMARK 465 ALA F 219 REMARK 465 HIS F 220 REMARK 465 HIS F 221 REMARK 465 HIS F 222 REMARK 465 HIS F 223 REMARK 465 HIS F 224 REMARK 465 HIS F 225 REMARK 465 GLY F 226 REMARK 465 ALA F 227 REMARK 465 ALA F 228 REMARK 465 GLU F 229 REMARK 465 GLN F 230 REMARK 465 LYS F 231 REMARK 465 LEU F 232 REMARK 465 ILE F 233 REMARK 465 SER F 234 REMARK 465 GLU F 235 REMARK 465 GLU F 236 REMARK 465 ASP F 237 REMARK 465 LEU F 238 REMARK 465 ASN F 239 REMARK 465 GLY F 240 REMARK 465 ALA F 241 REMARK 465 ALA F 242 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 LYS C 190 CG CD CE NZ REMARK 470 PHE C 209 CG CD1 CD2 CE1 CE2 CZ REMARK 470 LYS D 201 CG CD CE NZ REMARK 470 LYS D 209 CG CD CE NZ REMARK 470 LYS D 210 CG CD CE NZ REMARK 470 GLU D 212 CG CD OE1 OE2 REMARK 470 LYS D 214 CG CD CE NZ REMARK 470 LYS E 145 CG CD CE NZ REMARK 470 LYS E 190 CG CD CE NZ REMARK 470 ASN E 210 CG OD1 ND2 REMARK 470 THR F 191 OG1 CG2 REMARK 470 LYS F 214 CG CD CE NZ 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 LEU B 36 CD1 REMARK 480 ARG B 60C NH1 REMARK 480 LEU A 36 CD1 REMARK 480 ARG A 60C NH1 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 CD GLU A 24 O HOH A 381 1.34 REMARK 500 OE1 GLU C 105 OH TYR C 173 1.48 REMARK 500 C GLU E 187 NH1 ARG E 211 1.74 REMARK 500 O HOH A 413 O HOH F 336 1.81 REMARK 500 O HIS E 189 NE ARG E 211 1.81 REMARK 500 OE1 GLU A 24 O HOH A 381 1.83 REMARK 500 O GLU E 187 NH1 ARG E 211 1.86 REMARK 500 CG GLU A 24 O HOH A 381 1.87 REMARK 500 CD PRO F 123 NZ LYS F 209 1.88 REMARK 500 OE2 GLU A 24 O HOH A 381 1.97 REMARK 500 O VAL C 150 CB ALA C 153 2.03 REMARK 500 O HOH D 255 O HOH D 347 2.04 REMARK 500 CA GLU E 187 NH1 ARG E 211 2.04 REMARK 500 O ALA E 184 O HOH E 444 2.10 REMARK 500 OD2 ASP B 125 O HOH B 440 2.11 REMARK 500 O HOH B 418 O HOH B 512 2.13 REMARK 500 OD2 ASP E 151 CD2 HIS E 189 2.14 REMARK 500 O HOH B 511 O HOH B 515 2.15 REMARK 500 O ARG C 108 O HOH C 400 2.17 REMARK 500 CA PHE F 122 NZ LYS F 209 2.17 REMARK 500 CA ASP C 151 CG2 VAL C 191 2.17 REMARK 500 OG1 THR C 69 O HOH C 369 2.18 REMARK 500 CG PRO F 123 CE LYS F 209 2.19 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (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,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION REMARK 500 CYS B 42 CB CYS B 42 SG -0.153 REMARK 500 LYS D 43 C GLY D 44 N -0.140 REMARK 500 CYS A 42 CB CYS A 42 SG -0.155 REMARK 500 TYR A 59 CD1 TYR A 59 CE1 -0.141 REMARK 500 TYR A 59 CE1 TYR A 59 CZ -0.136 REMARK 500 TYR A 59 CZ TYR A 59 CE2 -0.126 REMARK 500 TYR A 59 CE2 TYR A 59 CD2 -0.093 REMARK 500 ILE A 60 C ASP A 60A N 0.142 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (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,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 LYS F 43 CA - C - N ANGL. DEV. = 14.1 DEGREES REMARK 500 LYS F 43 O - C - N ANGL. DEV. = -14.4 DEGREES REMARK 500 CYS F 140 CA - CB - SG ANGL. DEV. = 9.2 DEGREES REMARK 500 SER F 188 CB - CA - C ANGL. DEV. = -12.6 DEGREES REMARK 500 CYS F 196 CA - CB - SG ANGL. DEV. = 10.1 DEGREES 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 B 214 -80.49 -111.44 REMARK 500 ILE C 29 22.32 -140.56 REMARK 500 SER C 30 -126.58 51.79 REMARK 500 ALA C 51 -46.39 72.18 REMARK 500 SER C 77 93.31 -164.45 REMARK 500 ALA C 84 165.07 172.93 REMARK 500 HIS C 91 42.52 -109.10 REMARK 500 SER C 127 17.05 -165.20 REMARK 500 PRO C 204 114.70 -35.40 REMARK 500 LYS D 43 -168.77 -112.09 REMARK 500 SER D 62 -4.14 -51.18 REMARK 500 ALA D 88 167.30 176.80 REMARK 500 CYS D 140 -141.09 -119.36 REMARK 500 ASP D 144 72.49 47.50 REMARK 500 PHE D 146 133.69 -170.89 REMARK 500 VAL D 184 -25.47 -145.93 REMARK 500 ASP D 208 64.92 -160.54 REMARK 500 ARG A 87 148.90 -172.23 REMARK 500 SER A 214 -68.65 -122.02 REMARK 500 ASN A 223 16.35 55.83 REMARK 500 ILE E 29 19.65 -151.58 REMARK 500 SER E 30 -115.26 59.15 REMARK 500 ALA E 51 -42.22 68.65 REMARK 500 ALA E 84 166.59 175.56 REMARK 500 ASN E 138 81.41 39.12 REMARK 500 LYS E 190 -63.12 -138.13 REMARK 500 SER F 82B 64.72 34.44 REMARK 500 ASP F 144 65.57 68.47 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS REMARK 500 REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH REMARK 500 CIS AND TRANS CONFORMATION. CIS BONDS, IF ANY, ARE LISTED REMARK 500 ON CISPEP RECORDS. TRANS IS DEFINED AS 180 +/- 30 AND REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES. REMARK 500 MODEL OMEGA REMARK 500 LEU C 94 PRO C 95 -43.62 REMARK 500 LYS C 126 SER C 127 136.60 REMARK 500 GLN D 100A ARG D 100B 148.16 REMARK 500 ALA D 125 PRO D 126 42.76 REMARK 500 SER D 172 SER D 173 145.90 REMARK 500 THR D 183 VAL D 184 -79.80 REMARK 500 ALA F 125 PRO F 126 46.21 REMARK 500 SER F 188 LEU F 189 149.07 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 F 353 DISTANCE = 5.40 ANGSTROMS REMARK 525 HOH F 376 DISTANCE = 5.19 ANGSTROMS REMARK 525 HOH F 397 DISTANCE = 5.11 ANGSTROMS REMARK 525 HOH A 339 DISTANCE = 5.17 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 B 1 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO B 3 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO B 4 REMARK 800 SITE_IDENTIFIER: AC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO B 6 REMARK 800 SITE_IDENTIFIER: AC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO B 7 REMARK 800 SITE_IDENTIFIER: AC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO B 8 REMARK 800 SITE_IDENTIFIER: AC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 C 215 REMARK 800 SITE_IDENTIFIER: AC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO C 216 REMARK 800 SITE_IDENTIFIER: AC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO C 217 REMARK 800 SITE_IDENTIFIER: BC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO D 243 REMARK 800 SITE_IDENTIFIER: BC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO A 2 REMARK 800 SITE_IDENTIFIER: BC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO A 12 REMARK 800 SITE_IDENTIFIER: BC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO A 13 REMARK 800 SITE_IDENTIFIER: BC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 E 215 REMARK 800 SITE_IDENTIFIER: BC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE EDO E 216 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 3BN5 RELATED DB: PDB