REMARK 2 REMARK 2 RESOLUTION. 2.61 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX (CCI APPS 2007_04_06_1210) 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 : NULL REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.61 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 43.86 REMARK 3 MIN(FOBS/SIGMA_FOBS) : NULL REMARK 3 COMPLETENESS FOR RANGE (%) : 63.8 REMARK 3 NUMBER OF REFLECTIONS : 54419 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : NULL REMARK 3 R VALUE (WORKING SET) : 0.201 REMARK 3 FREE R VALUE : 0.275 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 10.130 REMARK 3 FREE R VALUE TEST SET COUNT : 5512 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT (IN BINS). REMARK 3 BIN RESOLUTION RANGE COMPL. NWORK NFREE RWORK RFREE REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : NULL REMARK 3 SOLVENT RADIUS : NULL REMARK 3 SHRINKAGE RADIUS : NULL REMARK 3 K_SOL : NULL REMARK 3 B_SOL : NULL REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : NULL REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : NULL REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 56.15 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 114.42 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : 34.67000 REMARK 3 B22 (A**2) : -1.46000 REMARK 3 B33 (A**2) : -33.22000 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 : 0.000 NULL REMARK 3 ANGLE : 0.350 NULL REMARK 3 CHIRALITY : NULL NULL REMARK 3 PLANARITY : NULL NULL REMARK 3 DIHEDRAL : 8.100 NULL REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 14 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: CHAIN A AND RESID 31:501 REMARK 3 ORIGIN FOR THE GROUP (A): 18.3876 67.7836 108.3390 REMARK 3 T TENSOR REMARK 3 T11: 0.1665 T22: 0.2536 REMARK 3 T33: 0.3529 T12: -0.0370 REMARK 3 T13: -0.0341 T23: 0.0264 REMARK 3 L TENSOR REMARK 3 L11: 0.4055 L22: 1.0227 REMARK 3 L33: 3.6650 L12: 0.1046 REMARK 3 L13: -0.5439 L23: -0.1835 REMARK 3 S TENSOR REMARK 3 S11: 0.0167 S12: -0.0214 S13: 0.0455 REMARK 3 S21: 0.0982 S22: -0.0539 S23: 0.0778 REMARK 3 S31: 0.3314 S32: -0.3162 S33: 0.0243 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: CHAIN C AND RESID 1000:1098 REMARK 3 ORIGIN FOR THE GROUP (A): 23.4818 86.8980 86.9070 REMARK 3 T TENSOR REMARK 3 T11: 0.4217 T22: 0.2824 REMARK 3 T33: 0.3383 T12: -0.0391 REMARK 3 T13: 0.1160 T23: 0.0314 REMARK 3 L TENSOR REMARK 3 L11: 2.4204 L22: 1.4207 REMARK 3 L33: 1.6617 L12: 1.4338 REMARK 3 L13: -1.1081 L23: -0.6145 REMARK 3 S TENSOR REMARK 3 S11: 0.1995 S12: -0.3008 S13: -0.0527 REMARK 3 S21: -0.0931 S22: -0.3524 S23: -0.0955 REMARK 3 S31: -0.3698 S32: 0.1064 S33: 0.0618 REMARK 3 TLS GROUP : 3 REMARK 3 SELECTION: CHAIN C AND RESID 1099:1183 REMARK 3 ORIGIN FOR THE GROUP (A): 22.9129 102.9885 57.1569 REMARK 3 T TENSOR REMARK 3 T11: 0.5755 T22: 0.5153 REMARK 3 T33: 0.4514 T12: -0.1283 REMARK 3 T13: 0.0970 T23: 0.1547 REMARK 3 L TENSOR REMARK 3 L11: -0.3515 L22: 0.6795 REMARK 3 L33: 8.0807 L12: 0.3888 REMARK 3 L13: -1.3429 L23: -0.3511 REMARK 3 S TENSOR REMARK 3 S11: 0.3127 S12: 0.0084 S13: 0.1027 REMARK 3 S21: 0.0903 S22: -0.1603 S23: 0.0459 REMARK 3 S31: -1.5280 S32: 0.3615 S33: -0.1448 REMARK 3 TLS GROUP : 4 REMARK 3 SELECTION: CHAIN L AND RESID 1:111 REMARK 3 ORIGIN FOR THE GROUP (A): 42.7899 39.9984 73.5690 REMARK 3 T TENSOR REMARK 3 T11: 0.7460 T22: 0.3206 REMARK 3 T33: 0.3482 T12: 0.3033 REMARK 3 T13: 0.1413 T23: 0.0517 REMARK 3 L TENSOR REMARK 3 L11: 2.2579 L22: 1.3020 REMARK 3 L33: 1.2335 L12: -0.8477 REMARK 3 L13: -0.6586 L23: 0.3419 REMARK 3 S TENSOR REMARK 3 S11: -0.4689 S12: -0.3386 S13: -0.2939 REMARK 3 S21: 0.5256 S22: 0.1039 S23: 0.0032 REMARK 3 S31: 0.7985 S32: 0.0429 S33: 0.3381 REMARK 3 TLS GROUP : 5 REMARK 3 SELECTION: CHAIN L AND RESID 112:214 REMARK 3 ORIGIN FOR THE GROUP (A): 64.0336 47.7355 45.0083 REMARK 3 T TENSOR REMARK 3 T11: 0.6547 T22: 0.6721 REMARK 3 T33: 0.7615 T12: 0.1647 REMARK 3 T13: 0.2950 T23: 0.4177 REMARK 3 L TENSOR REMARK 3 L11: -0.0113 L22: 2.2082 REMARK 3 L33: 0.5129 L12: -0.0725 REMARK 3 L13: -0.2907 L23: -0.2459 REMARK 3 S TENSOR REMARK 3 S11: 0.3429 S12: 0.3463 S13: 0.2802 REMARK 3 S21: 0.0598 S22: -0.4737 S23: -0.6025 REMARK 3 S31: -0.1616 S32: 0.0644 S33: 0.0828 REMARK 3 TLS GROUP : 6 REMARK 3 SELECTION: CHAIN H AND RESID 1:128 REMARK 3 ORIGIN FOR THE GROUP (A): 33.6589 59.6144 66.4946 REMARK 3 T TENSOR REMARK 3 T11: 0.8602 T22: 0.5473 REMARK 3 T33: 0.4912 T12: 0.4348 REMARK 3 T13: 0.2531 T23: 0.2193 REMARK 3 L TENSOR REMARK 3 L11: 1.0367 L22: 1.8074 REMARK 3 L33: 3.1554 L12: -0.2372 REMARK 3 L13: -1.9329 L23: 0.5396 REMARK 3 S TENSOR REMARK 3 S11: 0.5296 S12: 0.5975 S13: 0.1993 REMARK 3 S21: -1.0437 S22: -0.3110 S23: -0.3895 REMARK 3 S31: -0.4041 S32: -0.8635 S33: -0.1790 REMARK 3 TLS GROUP : 7 REMARK 3 SELECTION: CHAIN H AND RESID 129:214 REMARK 3 ORIGIN FOR THE GROUP (A): 49.6677 47.9314 38.6141 REMARK 3 T TENSOR REMARK 3 T11: 1.7291 T22: 1.3901 REMARK 3 T33: 0.6894 T12: 0.8780 REMARK 3 T13: 0.2398 T23: 0.2152 REMARK 3 L TENSOR REMARK 3 L11: 2.4653 L22: 3.0204 REMARK 3 L33: 4.5012 L12: -1.5682 REMARK 3 L13: -3.6440 L23: -0.2919 REMARK 3 S TENSOR REMARK 3 S11: 1.3367 S12: 1.4258 S13: 0.1532 REMARK 3 S21: -1.3553 S22: -0.8512 S23: -0.0403 REMARK 3 S31: -0.3325 S32: -2.0523 S33: -0.4593 REMARK 3 TLS GROUP : 8 REMARK 3 SELECTION: CHAIN B AND RESID 31:499 REMARK 3 ORIGIN FOR THE GROUP (A): 58.7149 68.3867 160.0519 REMARK 3 T TENSOR REMARK 3 T11: 0.3927 T22: 0.8588 REMARK 3 T33: 0.5801 T12: 0.2286 REMARK 3 T13: -0.0521 T23: 0.0173 REMARK 3 L TENSOR REMARK 3 L11: 0.8082 L22: 1.1419 REMARK 3 L33: 4.0865 L12: -1.0161 REMARK 3 L13: -0.4398 L23: 0.8992 REMARK 3 S TENSOR REMARK 3 S11: -0.0253 S12: 0.1130 S13: -0.0849 REMARK 3 S21: -0.0882 S22: 0.1681 S23: -0.0275 REMARK 3 S31: 0.3869 S32: 1.3077 S33: -0.1417 REMARK 3 TLS GROUP : 9 REMARK 3 SELECTION: CHAIN D AND RESID 1001:1098 REMARK 3 ORIGIN FOR THE GROUP (A): 59.6809 88.6261 181.0668 REMARK 3 T TENSOR REMARK 3 T11: 0.5764 T22: 1.1134 REMARK 3 T33: 0.4114 T12: -0.1902 REMARK 3 T13: 0.0645 T23: 0.0492 REMARK 3 L TENSOR REMARK 3 L11: 4.7213 L22: 0.8607 REMARK 3 L33: 7.7555 L12: 0.0965 REMARK 3 L13: 0.3650 L23: 0.1171 REMARK 3 S TENSOR REMARK 3 S11: 0.0321 S12: -0.2276 S13: -0.3911 REMARK 3 S21: -0.0298 S22: -0.0382 S23: -0.0349 REMARK 3 S31: -1.3402 S32: 2.2920 S33: -0.0134 REMARK 3 TLS GROUP : 10 REMARK 3 SELECTION: CHAIN D AND RESID 1099:1183 REMARK 3 ORIGIN FOR THE GROUP (A): 64.3276 103.7747 211.0396 REMARK 3 T TENSOR REMARK 3 T11: 0.8321 T22: 1.1634 REMARK 3 T33: 0.5670 T12: -0.0301 REMARK 3 T13: -0.0198 T23: -0.1901 REMARK 3 L TENSOR REMARK 3 L11: -0.9262 L22: -0.3994 REMARK 3 L33: 9.9148 L12: 1.0460 REMARK 3 L13: 0.0977 L23: 0.4639 REMARK 3 S TENSOR REMARK 3 S11: 0.4737 S12: -0.1476 S13: 0.1168 REMARK 3 S21: 0.3475 S22: 0.3197 S23: 0.0419 REMARK 3 S31: -0.2961 S32: 0.2206 S33: -0.6577 REMARK 3 TLS GROUP : 11 REMARK 3 SELECTION: CHAIN O AND RESID 1:111 REMARK 3 ORIGIN FOR THE GROUP (A): 24.6592 51.4166 193.0082 REMARK 3 T TENSOR REMARK 3 T11: 1.7329 T22: 0.5112 REMARK 3 T33: 1.1255 T12: -0.4982 REMARK 3 T13: 0.4290 T23: 0.0915 REMARK 3 L TENSOR REMARK 3 L11: 1.1883 L22: -3.2421 REMARK 3 L33: 2.2339 L12: -1.0264 REMARK 3 L13: -1.4582 L23: 0.3626 REMARK 3 S TENSOR REMARK 3 S11: -1.1746 S12: 0.3762 S13: -1.0183 REMARK 3 S21: -0.0514 S22: 0.0549 S23: -0.3945 REMARK 3 S31: 1.5448 S32: -0.3738 S33: 1.1519 REMARK 3 TLS GROUP : 12 REMARK 3 SELECTION: CHAIN O AND RESID 112:213 REMARK 3 ORIGIN FOR THE GROUP (A): 6.5487 66.3501 220.8797 REMARK 3 T TENSOR REMARK 3 T11: 0.9539 T22: 0.8827 REMARK 3 T33: 1.7770 T12: -0.0450 REMARK 3 T13: 0.3122 T23: 0.2286 REMARK 3 L TENSOR REMARK 3 L11: 0.8647 L22: 5.2244 REMARK 3 L33: 1.4442 L12: 2.4566 REMARK 3 L13: 0.0196 L23: -2.1816 REMARK 3 S TENSOR REMARK 3 S11: -0.0678 S12: -0.1321 S13: -0.0049 REMARK 3 S21: -0.6047 S22: 0.4987 S23: 1.2185 REMARK 3 S31: 0.4442 S32: -0.3901 S33: -0.4222 REMARK 3 TLS GROUP : 13 REMARK 3 SELECTION: CHAIN P AND RESID 1:128 REMARK 3 ORIGIN FOR THE GROUP (A): 40.0467 66.4144 200.9097 REMARK 3 T TENSOR REMARK 3 T11: 0.7062 T22: 0.4869 REMARK 3 T33: 0.6801 T12: 0.1614 REMARK 3 T13: 0.1703 T23: 0.1654 REMARK 3 L TENSOR REMARK 3 L11: 0.3535 L22: 1.2564 REMARK 3 L33: 2.7622 L12: -0.6464 REMARK 3 L13: -0.0067 L23: -0.0225 REMARK 3 S TENSOR REMARK 3 S11: -0.2561 S12: -0.0792 S13: -0.0311 REMARK 3 S21: 0.8939 S22: 0.1078 S23: 0.3363 REMARK 3 S31: 0.3723 S32: 0.6207 S33: 0.1160 REMARK 3 TLS GROUP : 14 REMARK 3 SELECTION: CHAIN P AND RESID 129:212 REMARK 3 ORIGIN FOR THE GROUP (A): 19.9069 61.4106 227.4791 REMARK 3 T TENSOR REMARK 3 T11: 1.3651 T22: 0.7619 REMARK 3 T33: 1.3675 T12: 0.1454 REMARK 3 T13: 0.6747 T23: 0.4704 REMARK 3 L TENSOR REMARK 3 L11: 0.8320 L22: 0.1884 REMARK 3 L33: 0.8534 L12: -0.3252 REMARK 3 L13: -1.1489 L23: 0.5071 REMARK 3 S TENSOR REMARK 3 S11: -0.3012 S12: -0.1959 S13: 0.1219 REMARK 3 S21: 0.1592 S22: 0.2555 S23: 0.5359 REMARK 3 S31: 0.5461 S32: 0.0345 S33: 0.0402 REMARK 3 REMARK 3 NCS DETAILS REMARK 3 NUMBER OF NCS GROUPS : 4 REMARK 3 NCS GROUP : 1 REMARK 3 NCS OPERATOR : 1 REMARK 3 REFERENCE SELECTION: CHAIN A REMARK 3 SELECTION : CHAIN B AND (RESSEQ 36:74) REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 2 REMARK 3 REFERENCE SELECTION: CHAIN A REMARK 3 SELECTION : CHAIN B AND (RESSEQ 84:124) REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 3 REMARK 3 REFERENCE SELECTION: CHAIN A REMARK 3 SELECTION : CHAIN B AND (RESSEQ 198:299) REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 4 REMARK 3 REFERENCE SELECTION: CHAIN A REMARK 3 SELECTION : CHAIN B AND (RESSEQ 329:394) REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 5 REMARK 3 REFERENCE SELECTION: CHAIN A REMARK 3 SELECTION : CHAIN B AND (RESSEQ 411:494) REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS GROUP : 2 REMARK 3 NCS OPERATOR : 1 REMARK 3 REFERENCE SELECTION: CHAIN L REMARK 3 SELECTION : CHAIN O AND (RESSEQ 2:121) REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 2 REMARK 3 REFERENCE SELECTION: CHAIN L REMARK 3 SELECTION : CHAIN O AND (RESSEQ 129:210) REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS GROUP : 3 REMARK 3 NCS OPERATOR : 1 REMARK 3 REFERENCE SELECTION: CHAIN H REMARK 3 SELECTION : CHAIN P AND (RESSEQ 1:122) REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 2 REMARK 3 REFERENCE SELECTION: CHAIN H REMARK 3 SELECTION : CHAIN P AND (RESSEQ 134:213) REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS GROUP : 4 REMARK 3 NCS OPERATOR : 1 REMARK 3 REFERENCE SELECTION: CHAIN C REMARK 3 SELECTION : CHAIN D AND (RESSEQ 1000:1056) REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 2 REMARK 3 REFERENCE SELECTION: CHAIN C REMARK 3 SELECTION : CHAIN D AND (RESSEQ 1060:1179) REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: WHEN REFINING TLS, THE OUTPUT PDB FILE REMARK 3 ALWAYS HAS THE ANISOU RECORDS FOR THE ATOMS INVOLVED IN TLS REMARK 3 GROUPS. THE ANISOTROPIC B-FACTOR IN ANISOU RECORDS IS THE TOTAL B REMARK 3 -FACTOR (B_TLS + B_INDIVIDUAL). THE ISOTROPIC EQUIVALENT B-FACTOR REMARK 3 IN ATOM RECORDS IS THE MEAN OF THE TRACE OF THE ANISOU MATRIX REMARK 3 DIVIDED BY 10000 AND MULTIPLIED BY 8*PI^2 AND REPRESENTS THE REMARK 3 ISOTROPIC EQUIVALENT OF THE TOTAL B-FACTOR (B_TLS + B_INDIVIDUAL) REMARK 3 . TO OBTAIN THE INDIVIDUAL B-FACTORS, ONE NEEDS TO COMPUTE THE REMARK 3 TLS COMPONENT (B_TLS) USING THE TLS RECORDS IN THE PDB FILE REMARK 3 HEADER AND THEN SUBTRACT IT FROM THE TOTAL B-FACTORS (ON THE REMARK 3 ANISOU RECORDS). REMARK 4 REMARK 4 3JWD COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 24-SEP-09. REMARK 100 THE RCSB ID CODE IS RCSB055242. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 02-FEB-06 REMARK 200 TEMPERATURE (KELVIN) : 100.0 REMARK 200 PH : 9.50 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) : 1.00 REMARK 200 MONOCHROMATOR : SILICON CRYSTAL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : MAR SCANNER 300 MM PLATE REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000 REMARK 200 DATA SCALING SOFTWARE : HKL-2000 REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 59657 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.610 REMARK 200 RESOLUTION RANGE LOW (A) : 50.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : -3.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 69.7 REMARK 200 DATA REDUNDANCY : 5.600 REMARK 200 R MERGE (I) : 0.10700 REMARK 200 R SYM (I) : 0.07700 REMARK 200 FOR THE DATA SET : 20.5000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.61 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.70 REMARK 200 COMPLETENESS FOR SHELL (%) : 17.2 REMARK 200 DATA REDUNDANCY IN SHELL : 2.30 REMARK 200 R MERGE FOR SHELL (I) : 0.57900 REMARK 200 R SYM FOR SHELL (I) : 0.47500 REMARK 200 FOR SHELL : 1.380 REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT REMARK 200 SOFTWARE USED: AMORE REMARK 200 STARTING MODEL: PDB ENTRIES 1RZJ, 1RZ7 REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 61.26 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.17 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 4.5 % PEG 8000, 01M CHES, PH 9.50, REMARK 280 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 41.55600 REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 96.57200 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 86.47700 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 96.57200 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 41.55600 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 86.47700 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 AUTHOR DETERMINED BIOLOGICAL UNIT: TETRAMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TETRAMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 9880 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 47140 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -3.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: C, A, 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: TETRAMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TETRAMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 10250 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 45700 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -7.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: D, B, P, O 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 TRP A 400 REMARK 465 SER A 401 REMARK 465 THR A 402 REMARK 465 GLU A 403 REMARK 465 GLY A 404 REMARK 465 SER A 405 REMARK 465 ASN A 406 REMARK 465 ASN A 407 REMARK 465 THR A 408 REMARK 465 LYS A 502 REMARK 465 ARG A 503 REMARK 465 ARG A 504 REMARK 465 VAL A 505 REMARK 465 VAL A 506 REMARK 465 GLN A 507 REMARK 465 SER A 508 REMARK 465 GLU A 509 REMARK 465 LYS A 510 REMARK 465 SER A 511 REMARK 465 ASN B 397 REMARK 465 SER B 398 REMARK 465 THR B 399 REMARK 465 TRP B 400 REMARK 465 SER B 401 REMARK 465 THR B 402 REMARK 465 GLU B 403 REMARK 465 GLY B 404 REMARK 465 SER B 405 REMARK 465 ASN B 406 REMARK 465 ASN B 407 REMARK 465 THR B 408 REMARK 465 GLU B 409 REMARK 465 LYS B 500 REMARK 465 ALA B 501 REMARK 465 LYS B 502 REMARK 465 ARG B 503 REMARK 465 ARG B 504 REMARK 465 VAL B 505 REMARK 465 VAL B 506 REMARK 465 GLN B 507 REMARK 465 SER B 508 REMARK 465 GLU B 509 REMARK 465 LYS B 510 REMARK 465 SER B 511 REMARK 465 MET D 1000 REMARK 465 YCM O 214 REMARK 465 LYS P 214 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 LYS A 33 -99.44 -127.65 REMARK 500 LEU A 34 -77.51 -119.04 REMARK 500 ASP A 57 38.63 -92.36 REMARK 500 THR A 77 -159.68 -94.65 REMARK 500 ASP A 78 -72.43 -64.38 REMARK 500 ASN A 94 84.43 -163.14 REMARK 500 LYS A 97 48.56 -144.85 REMARK 500 ASP A 99 4.18 -68.35 REMARK 500 SER A 115 -84.52 -99.25 REMARK 500 THR A 240 42.47 -104.39 REMARK 500 ASN A 241 52.53 -170.81 REMARK 500 THR A 248 -173.66 -68.22 REMARK 500 GLN A 258 -61.20 63.74 REMARK 500 GLU A 268 -93.58 -122.09 REMARK 500 ASN A 276 96.15 -166.74 REMARK 500 ASN A 356 -9.47 -169.92 REMARK 500 CYS A 378 82.65 -155.66 REMARK 500 PHE A 391 59.72 -109.42 REMARK 500 SER A 398 93.85 -68.71 REMARK 500 ILE A 439 -93.91 -84.56 REMARK 500 ASP A 457 -63.92 -90.34 REMARK 500 ASN A 460 42.72 -75.96 REMARK 500 SER A 461 -42.72 -146.02 REMARK 500 ASN A 462 89.09 -63.70 REMARK 500 LEU A 483 36.54 -86.26 REMARK 500 LYS A 487 114.58 179.72 REMARK 500 PRO A 493 146.61 -39.65 REMARK 500 GLN C1025 108.07 -53.39 REMARK 500 ASN C1030 -145.76 -100.07 REMARK 500 PRO C1048 20.79 -77.52 REMARK 500 ASP C1056 99.47 179.66 REMARK 500 GLU C1087 70.32 41.72 REMARK 500 GLN C1110 -67.04 -141.60 REMARK 500 GLN C1165 -23.11 78.70 REMARK 500 ARG L 24 115.79 -161.87 REMARK 500 SER L 30 -139.79 61.09 REMARK 500 ALA L 51 -32.53 71.32 REMARK 500 ASN L 76 -98.91 -67.55 REMARK 500 ALA L 84 -159.97 -159.25 REMARK 500 SER L 93 -71.10 -165.93 REMARK 500 SER L 121 -163.73 -78.10 REMARK 500 ASN L 138 91.22 34.92 REMARK 500 LYS L 169 -61.01 -95.85 REMARK 500 LEU L 181 -110.05 -129.25 REMARK 500 SER L 182 -150.27 -156.59 REMARK 500 LYS L 190 -11.30 -147.76 REMARK 500 ASN L 210 -133.94 -133.90 REMARK 500 ALA H 16 -171.89 -69.75 REMARK 500 CYS H 22 74.40 -167.43 REMARK 500 PRO H 41 109.45 -53.45 REMARK 500 REMARK 500 THIS ENTRY HAS 123 RAMACHANDRAN OUTLIERS. 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 545 DISTANCE = 5.25 ANGSTROMS REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 3JWO RELATED DB: PDB