REMARK 2 REMARK 2 RESOLUTION. 1.90 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX (PHENIX.REFINE: DEV_601) 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) : 1.90 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 44.55 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.340 REMARK 3 COMPLETENESS FOR RANGE (%) : 89.2 REMARK 3 NUMBER OF REFLECTIONS : 117268 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.204 REMARK 3 R VALUE (WORKING SET) : 0.201 REMARK 3 FREE R VALUE : 0.256 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.040 REMARK 3 FREE R VALUE TEST SET COUNT : 5914 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 44.5530 - 5.8992 0.93 3965 212 0.2649 0.2900 REMARK 3 2 5.8992 - 4.6840 0.96 4020 210 0.1663 0.2046 REMARK 3 3 4.6840 - 4.0924 0.95 3949 222 0.1359 0.1626 REMARK 3 4 4.0924 - 3.7184 0.98 4086 216 0.1547 0.1793 REMARK 3 5 3.7184 - 3.4520 0.99 4150 217 0.1715 0.2278 REMARK 3 6 3.4520 - 3.2485 1.00 4169 220 0.1878 0.2334 REMARK 3 7 3.2485 - 3.0859 1.00 4120 242 0.1923 0.2653 REMARK 3 8 3.0859 - 2.9516 1.00 4174 199 0.1993 0.2475 REMARK 3 9 2.9516 - 2.8380 1.00 4186 221 0.2138 0.2753 REMARK 3 10 2.8380 - 2.7401 1.00 4164 207 0.2117 0.2653 REMARK 3 11 2.7401 - 2.6544 1.00 4162 215 0.2066 0.2865 REMARK 3 12 2.6544 - 2.5785 1.00 4121 219 0.2159 0.2680 REMARK 3 13 2.5785 - 2.5107 1.00 4154 248 0.2142 0.2721 REMARK 3 14 2.5107 - 2.4494 1.00 4152 207 0.2154 0.3067 REMARK 3 15 2.4494 - 2.3937 1.00 4179 195 0.2195 0.3056 REMARK 3 16 2.3937 - 2.3428 1.00 4155 224 0.2296 0.3004 REMARK 3 17 2.3428 - 2.2959 1.00 4163 194 0.2237 0.3198 REMARK 3 18 2.2959 - 2.2526 1.00 4115 242 0.2259 0.2993 REMARK 3 19 2.2526 - 2.2124 1.00 4158 238 0.2220 0.3125 REMARK 3 20 2.2124 - 2.1749 1.00 4111 225 0.2149 0.3159 REMARK 3 21 2.1749 - 2.1398 0.98 4105 217 0.2350 0.2884 REMARK 3 22 2.1398 - 2.1069 0.95 3929 198 0.2419 0.2898 REMARK 3 23 2.1069 - 2.0759 0.88 3626 188 0.2408 0.3452 REMARK 3 24 2.0759 - 2.0467 0.81 3401 184 0.2455 0.3280 REMARK 3 25 2.0467 - 2.0190 0.74 3050 169 0.2717 0.3525 REMARK 3 26 2.0190 - 1.9928 0.66 2748 164 0.2725 0.3443 REMARK 3 27 1.9928 - 1.9679 0.59 2433 146 0.3039 0.3949 REMARK 3 28 1.9679 - 1.9442 0.52 2159 97 0.3278 0.3821 REMARK 3 29 1.9442 - 1.9215 0.45 1873 88 0.3741 0.4949 REMARK 3 30 1.9215 - 1.9000 0.38 1577 90 0.4253 0.4490 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 : 0.39 REMARK 3 B_SOL : 46.20 REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.320 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 29.810 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 28.30 REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : 4.55780 REMARK 3 B22 (A**2) : -5.77210 REMARK 3 B33 (A**2) : 1.21430 REMARK 3 B12 (A**2) : 0.00000 REMARK 3 B13 (A**2) : -5.68670 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 : 0.007 13899 REMARK 3 ANGLE : 1.111 18912 REMARK 3 CHIRALITY : 0.074 2128 REMARK 3 PLANARITY : 0.005 2404 REMARK 3 DIHEDRAL : 13.948 4991 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 16 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: chain L and resseq 1:110 REMARK 3 ORIGIN FOR THE GROUP (A): 111.1456 33.9218 46.6848 REMARK 3 T TENSOR REMARK 3 T11: 0.0952 T22: 0.1324 REMARK 3 T33: 0.1318 T12: -0.0115 REMARK 3 T13: 0.0114 T23: 0.0113 REMARK 3 L TENSOR REMARK 3 L11: 0.0556 L22: 0.4871 REMARK 3 L33: 0.4580 L12: -0.0583 REMARK 3 L13: 0.1042 L23: -0.0877 REMARK 3 S TENSOR REMARK 3 S11: 0.0283 S12: 0.0025 S13: 0.0451 REMARK 3 S21: 0.0546 S22: -0.0222 S23: -0.0354 REMARK 3 S31: 0.0293 S32: 0.0579 S33: -0.0199 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: chain L and resseq 111:215 REMARK 3 ORIGIN FOR THE GROUP (A): 101.8616 -1.3339 44.1046 REMARK 3 T TENSOR REMARK 3 T11: 0.0986 T22: 0.0525 REMARK 3 T33: 0.0754 T12: -0.0040 REMARK 3 T13: 0.0260 T23: -0.0301 REMARK 3 L TENSOR REMARK 3 L11: 0.1966 L22: 0.2761 REMARK 3 L33: 0.1169 L12: -0.1101 REMARK 3 L13: 0.0812 L23: 0.0367 REMARK 3 S TENSOR REMARK 3 S11: 0.0221 S12: -0.0091 S13: -0.0529 REMARK 3 S21: -0.2329 S22: -0.0325 S23: -0.0236 REMARK 3 S31: -0.1358 S32: 0.0094 S33: -0.0099 REMARK 3 TLS GROUP : 3 REMARK 3 SELECTION: chain H and resseq 1:120 REMARK 3 ORIGIN FOR THE GROUP (A): 96.4659 36.6701 30.0408 REMARK 3 T TENSOR REMARK 3 T11: 0.1161 T22: 0.1358 REMARK 3 T33: 0.1004 T12: 0.0065 REMARK 3 T13: 0.0100 T23: -0.0114 REMARK 3 L TENSOR REMARK 3 L11: 0.4820 L22: 0.9216 REMARK 3 L33: 0.5791 L12: 0.2123 REMARK 3 L13: 0.2072 L23: 0.4364 REMARK 3 S TENSOR REMARK 3 S11: 0.0628 S12: 0.0667 S13: -0.0217 REMARK 3 S21: -0.0328 S22: -0.0765 S23: -0.0052 REMARK 3 S31: 0.1029 S32: -0.0642 S33: 0.0052 REMARK 3 TLS GROUP : 4 REMARK 3 SELECTION: chain H and resseq 121:217 REMARK 3 ORIGIN FOR THE GROUP (A): 87.0608 5.1558 44.4116 REMARK 3 T TENSOR REMARK 3 T11: 0.1244 T22: 0.2178 REMARK 3 T33: 0.1728 T12: 0.0104 REMARK 3 T13: 0.0235 T23: 0.0062 REMARK 3 L TENSOR REMARK 3 L11: 0.1292 L22: 0.1521 REMARK 3 L33: 0.4033 L12: -0.1055 REMARK 3 L13: 0.0491 L23: -0.0047 REMARK 3 S TENSOR REMARK 3 S11: -0.0039 S12: -0.0131 S13: -0.2308 REMARK 3 S21: 0.0050 S22: 0.0847 S23: 0.0922 REMARK 3 S31: -0.0176 S32: -0.2158 S33: -0.0530 REMARK 3 TLS GROUP : 5 REMARK 3 SELECTION: chain E and resseq 1:110 REMARK 3 ORIGIN FOR THE GROUP (A): 50.7521 46.4800 85.0842 REMARK 3 T TENSOR REMARK 3 T11: 0.1883 T22: 0.1327 REMARK 3 T33: 0.1534 T12: -0.0295 REMARK 3 T13: -0.0240 T23: -0.0118 REMARK 3 L TENSOR REMARK 3 L11: 0.4868 L22: 0.8292 REMARK 3 L33: 0.3637 L12: 0.3175 REMARK 3 L13: 0.2750 L23: 0.1049 REMARK 3 S TENSOR REMARK 3 S11: -0.0327 S12: 0.0188 S13: 0.1125 REMARK 3 S21: -0.0040 S22: 0.0357 S23: 0.1052 REMARK 3 S31: -0.0135 S32: 0.0235 S33: 0.0045 REMARK 3 TLS GROUP : 6 REMARK 3 SELECTION: chain E and resseq 111:215 REMARK 3 ORIGIN FOR THE GROUP (A): 54.4226 81.0336 74.4423 REMARK 3 T TENSOR REMARK 3 T11: 0.1734 T22: 0.1401 REMARK 3 T33: 0.1231 T12: 0.0151 REMARK 3 T13: -0.0048 T23: 0.0082 REMARK 3 L TENSOR REMARK 3 L11: 0.4673 L22: 0.8380 REMARK 3 L33: 0.3319 L12: -0.1412 REMARK 3 L13: 0.3014 L23: -0.3585 REMARK 3 S TENSOR REMARK 3 S11: 0.0288 S12: 0.0191 S13: -0.0153 REMARK 3 S21: -0.1482 S22: 0.0065 S23: 0.0385 REMARK 3 S31: 0.0662 S32: 0.0205 S33: -0.0333 REMARK 3 TLS GROUP : 7 REMARK 3 SELECTION: chain F and resseq 1:120 REMARK 3 ORIGIN FOR THE GROUP (A): 41.5484 43.6707 64.7803 REMARK 3 T TENSOR REMARK 3 T11: 0.2384 T22: 0.0596 REMARK 3 T33: 0.2004 T12: -0.0950 REMARK 3 T13: -0.1463 T23: 0.1024 REMARK 3 L TENSOR REMARK 3 L11: 0.1774 L22: 0.5553 REMARK 3 L33: 0.2649 L12: -0.0271 REMARK 3 L13: 0.0521 L23: 0.0490 REMARK 3 S TENSOR REMARK 3 S11: -0.1454 S12: 0.1482 S13: 0.0953 REMARK 3 S21: -0.2238 S22: 0.3492 S23: 0.4889 REMARK 3 S31: 0.0282 S32: 0.0636 S33: 0.0876 REMARK 3 TLS GROUP : 8 REMARK 3 SELECTION: chain F and resseq 121:217 REMARK 3 ORIGIN FOR THE GROUP (A): 58.3117 72.2524 61.7821 REMARK 3 T TENSOR REMARK 3 T11: 0.2482 T22: 0.1968 REMARK 3 T33: 0.1507 T12: 0.0410 REMARK 3 T13: -0.0142 T23: -0.0311 REMARK 3 L TENSOR REMARK 3 L11: 0.3303 L22: 0.4020 REMARK 3 L33: 0.5087 L12: -0.2141 REMARK 3 L13: 0.2421 L23: -0.4794 REMARK 3 S TENSOR REMARK 3 S11: 0.0943 S12: 0.1171 S13: -0.1180 REMARK 3 S21: -0.2231 S22: -0.0248 S23: 0.0283 REMARK 3 S31: 0.2148 S32: 0.1220 S33: -0.0472 REMARK 3 TLS GROUP : 9 REMARK 3 SELECTION: chain C and resseq 1:110 REMARK 3 ORIGIN FOR THE GROUP (A): 69.6559 34.6849 46.8527 REMARK 3 T TENSOR REMARK 3 T11: 0.1068 T22: 0.1276 REMARK 3 T33: 0.1689 T12: -0.0040 REMARK 3 T13: -0.0005 T23: 0.0058 REMARK 3 L TENSOR REMARK 3 L11: 0.0212 L22: 0.8066 REMARK 3 L33: 0.7838 L12: -0.0257 REMARK 3 L13: 0.1492 L23: -0.2359 REMARK 3 S TENSOR REMARK 3 S11: 0.0100 S12: -0.0043 S13: -0.0544 REMARK 3 S21: 0.0001 S22: 0.0093 S23: -0.1326 REMARK 3 S31: 0.1138 S32: 0.0683 S33: -0.0252 REMARK 3 TLS GROUP : 10 REMARK 3 SELECTION: chain C and resseq 111:215 REMARK 3 ORIGIN FOR THE GROUP (A): 60.3637 -0.6095 44.1141 REMARK 3 T TENSOR REMARK 3 T11: 0.1462 T22: 0.1441 REMARK 3 T33: 0.1599 T12: 0.0119 REMARK 3 T13: -0.0030 T23: -0.0188 REMARK 3 L TENSOR REMARK 3 L11: 0.0218 L22: 1.0948 REMARK 3 L33: 0.5334 L12: -0.0684 REMARK 3 L13: -0.0078 L23: -0.0325 REMARK 3 S TENSOR REMARK 3 S11: 0.0132 S12: -0.0031 S13: 0.0176 REMARK 3 S21: -0.0933 S22: 0.0342 S23: 0.0191 REMARK 3 S31: -0.0918 S32: 0.0395 S33: -0.0489 REMARK 3 TLS GROUP : 11 REMARK 3 SELECTION: chain D and resseq 1:120 REMARK 3 ORIGIN FOR THE GROUP (A): 55.9356 37.4455 29.3883 REMARK 3 T TENSOR REMARK 3 T11: 0.1324 T22: 0.1843 REMARK 3 T33: 0.1472 T12: -0.0271 REMARK 3 T13: 0.0167 T23: 0.0017 REMARK 3 L TENSOR REMARK 3 L11: 0.4630 L22: 0.5781 REMARK 3 L33: 0.5955 L12: 0.4749 REMARK 3 L13: 0.4114 L23: 0.2978 REMARK 3 S TENSOR REMARK 3 S11: -0.0509 S12: 0.0845 S13: -0.0402 REMARK 3 S21: -0.0511 S22: 0.0761 S23: -0.0148 REMARK 3 S31: -0.0045 S32: 0.0443 S33: -0.0226 REMARK 3 TLS GROUP : 12 REMARK 3 SELECTION: chain D and resseq 121:217 REMARK 3 ORIGIN FOR THE GROUP (A): 45.8662 6.0940 43.0369 REMARK 3 T TENSOR REMARK 3 T11: 0.1303 T22: 0.2548 REMARK 3 T33: 0.1511 T12: 0.0367 REMARK 3 T13: 0.0228 T23: 0.0590 REMARK 3 L TENSOR REMARK 3 L11: 0.0565 L22: 0.5298 REMARK 3 L33: 0.3255 L12: -0.0266 REMARK 3 L13: -0.0798 L23: 0.4232 REMARK 3 S TENSOR REMARK 3 S11: 0.0561 S12: 0.0774 S13: -0.1022 REMARK 3 S21: -0.0577 S22: 0.0762 S23: 0.0263 REMARK 3 S31: -0.0695 S32: -0.2523 S33: -0.0963 REMARK 3 TLS GROUP : 13 REMARK 3 SELECTION: chain I and resseq 1:110 REMARK 3 ORIGIN FOR THE GROUP (A): 10.8509 47.0351 84.1641 REMARK 3 T TENSOR REMARK 3 T11: 0.1890 T22: 0.1299 REMARK 3 T33: 0.1343 T12: -0.0470 REMARK 3 T13: 0.0137 T23: -0.0084 REMARK 3 L TENSOR REMARK 3 L11: 0.7244 L22: 1.0248 REMARK 3 L33: 0.1162 L12: 0.5907 REMARK 3 L13: 0.2185 L23: 0.0681 REMARK 3 S TENSOR REMARK 3 S11: 0.1116 S12: -0.0678 S13: 0.0137 REMARK 3 S21: 0.3685 S22: -0.1447 S23: -0.0088 REMARK 3 S31: 0.0100 S32: 0.0040 S33: 0.0336 REMARK 3 TLS GROUP : 14 REMARK 3 SELECTION: chain I and resseq 111:215 REMARK 3 ORIGIN FOR THE GROUP (A): 15.1052 82.4679 73.8686 REMARK 3 T TENSOR REMARK 3 T11: 0.1812 T22: 0.1406 REMARK 3 T33: 0.1584 T12: 0.0424 REMARK 3 T13: -0.0054 T23: 0.0031 REMARK 3 L TENSOR REMARK 3 L11: 0.1979 L22: 0.4954 REMARK 3 L33: 0.4267 L12: -0.0588 REMARK 3 L13: -0.0270 L23: 0.0345 REMARK 3 S TENSOR REMARK 3 S11: 0.1114 S12: -0.0092 S13: -0.0691 REMARK 3 S21: -0.1050 S22: -0.0473 S23: 0.1649 REMARK 3 S31: 0.0069 S32: 0.0303 S33: -0.0605 REMARK 3 TLS GROUP : 15 REMARK 3 SELECTION: chain J and resseq 1:120 REMARK 3 ORIGIN FOR THE GROUP (A): 3.0295 44.5960 63.5499 REMARK 3 T TENSOR REMARK 3 T11: 0.0795 T22: 0.1220 REMARK 3 T33: 0.2505 T12: 0.0213 REMARK 3 T13: -0.0447 T23: 0.0057 REMARK 3 L TENSOR REMARK 3 L11: 0.4663 L22: 0.5627 REMARK 3 L33: 0.2940 L12: -0.3385 REMARK 3 L13: 0.2691 L23: 0.0758 REMARK 3 S TENSOR REMARK 3 S11: -0.0212 S12: 0.0045 S13: -0.2982 REMARK 3 S21: -0.2618 S22: 0.0025 S23: 0.6758 REMARK 3 S31: -0.0089 S32: -0.0712 S33: -0.0322 REMARK 3 TLS GROUP : 16 REMARK 3 SELECTION: chain J and resseq 121:217 REMARK 3 ORIGIN FOR THE GROUP (A): 21.4849 75.5353 60.8859 REMARK 3 T TENSOR REMARK 3 T11: 0.1989 T22: 0.1871 REMARK 3 T33: 0.1444 T12: 0.0158 REMARK 3 T13: -0.0022 T23: -0.0235 REMARK 3 L TENSOR REMARK 3 L11: 0.8284 L22: 0.8940 REMARK 3 L33: 0.0933 L12: 0.4359 REMARK 3 L13: 0.2132 L23: 0.1262 REMARK 3 S TENSOR REMARK 3 S11: -0.0936 S12: -0.0045 S13: 0.0915 REMARK 3 S21: -0.2378 S22: 0.0636 S23: 0.0823 REMARK 3 S31: -0.1506 S32: 0.0689 S33: 0.0128 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 3QPQ COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 23-FEB-11. REMARK 100 THE RCSB ID CODE IS RCSB063947. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 09-MAY-06 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 8.5 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : N REMARK 200 RADIATION SOURCE : ROTATING ANODE REMARK 200 BEAMLINE : NULL REMARK 200 X-RAY GENERATOR MODEL : RIGAKU MICROMAX-007 HF REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.5418 REMARK 200 MONOCHROMATOR : NONE REMARK 200 OPTICS : VARIMAX HF REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : RIGAKU SATURN 944 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : D*TREK REMARK 200 DATA SCALING SOFTWARE : D*TREK REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 119205 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.900 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 (%) : 90.7 REMARK 200 DATA REDUNDANCY : 6.500 REMARK 200 R MERGE (I) : 0.12000 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) : NULL REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL REMARK 200 COMPLETENESS FOR SHELL (%) : NULL 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: CNX REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 44.72 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.23 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1 M TRIS, PH 8.5, 22% PEG 8000, 0.2 REMARK 280 M MGCL2, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 295K 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 68.47000 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, 3, 4 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: 4710 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 19580 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -53.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: L, H 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: 4050 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 19500 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -32.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: 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 350 REMARK 350 BIOMOLECULE: 3 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: 5520 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 19210 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -32.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: 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: 4 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: 4840 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 19610 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -29.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: I, J 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 H 135 REMARK 465 SER H 136 REMARK 465 THR H 137 REMARK 465 HIS H 220 REMARK 465 HIS H 221 REMARK 465 HIS H 222 REMARK 465 HIS H 223 REMARK 465 ARG F 135 REMARK 465 SER F 136 REMARK 465 ARG D 135 REMARK 465 SER D 136 REMARK 465 THR D 137 REMARK 465 HIS D 223 REMARK 465 ARG J 135 REMARK 465 SER J 136 REMARK 465 THR J 137 REMARK 465 HIS J 221 REMARK 465 HIS J 222 REMARK 465 HIS J 223 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 C2 GOL L 216 O HOH L 526 1.70 REMARK 500 O HOH I 335 O HOH I 483 1.80 REMARK 500 O HOH H 332 O HOH H 341 1.84 REMARK 500 O HOH D 508 O HOH D 509 1.85 REMARK 500 O HOH D 369 O HOH D 484 1.88 REMARK 500 O HOH F 347 O HOH F 407 1.89 REMARK 500 O HOH I 462 O HOH I 464 1.90 REMARK 500 O HOH F 311 O HOH F 416 1.90 REMARK 500 O HOH H 507 O HOH H 511 1.91 REMARK 500 O HOH J 413 O HOH J 426 1.92 REMARK 500 OE1 GLU J 46 O HOH J 417 1.93 REMARK 500 O TRP L 92 O HOH L 312 1.93 REMARK 500 O HOH F 369 O HOH F 484 1.93 REMARK 500 O HOH D 520 O HOH D 522 1.95 REMARK 500 OE1 GLN L 200 O HOH L 442 1.99 REMARK 500 OG1 THR L 94 O HOH L 451 2.00 REMARK 500 O HOH D 511 O HOH D 512 2.01 REMARK 500 O HOH D 471 O HOH D 474 2.02 REMARK 500 O3 GOL E 216 O HOH E 512 2.02 REMARK 500 O HOH H 354 O HOH H 449 2.02 REMARK 500 O HOH D 453 O HOH D 478 2.02 REMARK 500 OG1 THR F 189 O HOH F 424 2.03 REMARK 500 O HOH H 444 O HOH H 476 2.03 REMARK 500 O HOH J 377 O HOH J 481 2.05 REMARK 500 O HOH H 334 O HOH H 518 2.05 REMARK 500 O HOH H 441 O HOH H 506 2.05 REMARK 500 O HOH D 424 O HOH D 476 2.06 REMARK 500 O HOH H 383 O HOH H 415 2.06 REMARK 500 O HOH D 495 O HOH D 502 2.07 REMARK 500 O HOH E 502 O HOH E 528 2.07 REMARK 500 O HOH H 434 O HOH H 488 2.07 REMARK 500 O HOH L 432 O HOH H 503 2.07 REMARK 500 O HOH D 429 O HOH D 430 2.07 REMARK 500 O HOH H 489 O HOH H 492 2.08 REMARK 500 O HOH J 435 O HOH J 442 2.09 REMARK 500 O HOH F 460 O HOH F 472 2.09 REMARK 500 O HOH C 355 O HOH C 449 2.09 REMARK 500 OD1 ASP C 123 O HOH C 409 2.10 REMARK 500 O HOH C 473 O HOH C 487 2.11 REMARK 500 O HOH H 393 O HOH H 422 2.11 REMARK 500 O HOH E 490 O HOH E 497 2.11 REMARK 500 O HOH C 387 O HOH C 498 2.11 REMARK 500 O HOH D 382 O HOH D 476 2.12 REMARK 500 O HOH C 369 O HOH C 425 2.12 REMARK 500 O HOH J 464 O HOH J 491 2.12 REMARK 500 O HOH H 462 O HOH H 481 2.13 REMARK 500 O HOH L 487 O HOH L 488 2.13 REMARK 500 O HOH C 507 O HOH C 512 2.13 REMARK 500 O SER C 60 O HOH C 393 2.14 REMARK 500 O HOH H 351 O HOH H 488 2.14 REMARK 500 REMARK 500 THIS ENTRY HAS 75 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 C 510 O HOH J 483 2646 2.06 REMARK 500 O HOH L 505 O HOH H 459 2846 2.13 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 LEU H 184 CA - CB - CG ANGL. DEV. = 14.3 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 HIS L 30 -135.33 50.86 REMARK 500 ALA L 51 -33.51 72.45 REMARK 500 TRP L 92 -61.01 -94.68 REMARK 500 GLN H 43 -164.70 -119.27 REMARK 500 SER H 85 59.99 37.62 REMARK 500 ALA H 92 164.93 179.45 REMARK 500 THR H 104 46.78 -92.77 REMARK 500 HIS E 30 -142.47 58.18 REMARK 500 ALA E 51 -38.61 72.03 REMARK 500 TRP E 92 -86.68 -94.66 REMARK 500 GLN F 43 -169.63 -119.27 REMARK 500 ALA F 92 167.50 171.74 REMARK 500 THR F 104 50.79 -92.42 REMARK 500 ASP F 150 52.07 70.77 REMARK 500 THR F 166 -31.74 -135.33 REMARK 500 HIS C 30 -138.19 53.62 REMARK 500 ALA C 51 -39.81 77.24 REMARK 500 SER C 77 68.68 60.03 REMARK 500 TRP C 92 -95.90 -93.07 REMARK 500 PRO D 41 125.15 -39.70 REMARK 500 GLN D 43 -166.21 -129.35 REMARK 500 THR D 104 50.45 -91.81 REMARK 500 HIS D 218 -163.64 -70.29 REMARK 500 HIS D 220 -53.78 91.18 REMARK 500 HIS D 221 -141.65 -61.37 REMARK 500 HIS I 30 -128.98 56.12 REMARK 500 ALA I 51 -32.12 72.48 REMARK 500 SER I 77 62.13 64.00 REMARK 500 TRP I 92 -88.77 -88.24 REMARK 500 GLN J 43 -164.89 -115.22 REMARK 500 ASN J 55 3.33 -153.38 REMARK 500 THR J 104 46.23 -95.32 REMARK 500 ASP J 150 64.56 61.51 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 H 494 DISTANCE = 6.11 ANGSTROMS REMARK 525 HOH L 523 DISTANCE = 6.32 ANGSTROMS REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL L 216 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL L 217 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL L 218 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 L 219 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL E 216 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL F 224 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL C 216 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL C 217 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL C 218 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL C 219 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL C 220 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL C 221 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL D 224 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL I 216 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL I 217 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL J 224 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL J 225 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL J 226