Software Name Version Classification SBC-Collectdata collection MOLREPphasing PHENIX(phenix.refine: 1.7.1_743)refinement HKL-3000data reduction HKL-3000data scaling
Refinement Method to determine structure : SAD / Resolution : 1.75→30.916 Å / σ(F) : 1.35 / Phase error : 23.56 / Stereochemistry target values : TWIN_LSQ_FRfactor Num. reflection % reflection Rfree 0.1795 5261 5.03 % Rwork 0.1511 - - obs 0.1524 104646 99.64 % all - 104643 -
Solvent computation Shrinkage radii : 0.61 Å / VDW probe radii : 0.9 Å / Solvent model : FLAT BULK SOLVENT MODEL / Bsol : 59.735 Å2 / ksol : 0.4 e/Å3 Displacement parameters Baniso -1 Baniso -2 Baniso -3 1- -2.5385 Å2 -0 Å2 2.3669 Å2 2- - -3.7341 Å2 -0 Å2 3- - - 6.2726 Å2
Refinement step Cycle : LAST / Resolution : 1.75→30.916 ÅProtein Nucleic acid Ligand Solvent Total Num. atoms 7091 0 38 880 8009
Refine LS restraints Refine-ID Type Dev ideal Number X-RAY DIFFRACTION f_bond_d0.007 7306 X-RAY DIFFRACTION f_angle_d0.925 9878 X-RAY DIFFRACTION f_dihedral_angle_d13.254 2757 X-RAY DIFFRACTION f_chiral_restr0.067 1115 X-RAY DIFFRACTION f_plane_restr0.003 1257
LS refinement shell Show large table (7 x 20) Hide large table Resolution (Å)Rfactor Rfree Num. reflection Rfree Rfactor Rwork Num. reflection Rwork Refine-ID % reflection obs (%)1.75-1.7802 0.2592 270 0.234 4949 X-RAY DIFFRACTION 94 1.7802-1.8125 0.243 260 0.2202 4892 X-RAY DIFFRACTION 94 1.8125-1.8474 0.2321 224 0.2141 4953 X-RAY DIFFRACTION 95 1.8474-1.8851 0.2278 274 0.2056 4948 X-RAY DIFFRACTION 94 1.8851-1.9261 0.2065 248 0.1953 4920 X-RAY DIFFRACTION 95 1.9261-1.9709 0.2158 245 0.1877 4958 X-RAY DIFFRACTION 95 1.9709-2.0202 0.213 252 0.1889 5022 X-RAY DIFFRACTION 95 2.0202-2.0748 0.2038 261 0.1832 4931 X-RAY DIFFRACTION 95 2.0748-2.1358 0.1871 278 0.1747 4934 X-RAY DIFFRACTION 94 2.1358-2.2047 0.1969 269 0.1775 4970 X-RAY DIFFRACTION 95 2.2047-2.2835 0.2127 232 0.1657 5003 X-RAY DIFFRACTION 96 2.2835-2.3749 0.1821 245 0.1664 5013 X-RAY DIFFRACTION 95 2.3749-2.4829 0.2077 253 0.1616 4979 X-RAY DIFFRACTION 95 2.4829-2.6137 0.1832 272 0.1594 4952 X-RAY DIFFRACTION 95 2.6137-2.7774 0.1948 265 0.1555 5021 X-RAY DIFFRACTION 95 2.7774-2.9916 0.1867 282 0.148 4967 X-RAY DIFFRACTION 95 2.9916-3.2923 0.1754 266 0.1325 4992 X-RAY DIFFRACTION 95 3.2923-3.7679 0.143 283 0.1121 4971 X-RAY DIFFRACTION 95 3.7679-4.7439 0.123 272 0.0971 5029 X-RAY DIFFRACTION 95 4.7439-29.2851 0.1851 277 0.147 5008 X-RAY DIFFRACTION 94
Refinement TLS params. Method : refined / Refine-ID : X-RAY DIFFRACTION
Show large table (25 x 35) Hide large table ID L11 (°2 )L12 (°2 )L13 (°2 )L22 (°2 )L23 (°2 )L33 (°2 )S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2 )T12 (Å2 )T13 (Å2 )T22 (Å2 )T23 (Å2 )T33 (Å2 )Origin x (Å)Origin y (Å)Origin z (Å)1 1.6553 -1.0165 0.4212 1.5602 0.3888 1.2527 0.1453 -0.3349 -0.2295 0.1485 -0.0671 0.105 0.115 -0.0144 -0.0374 0.1523 -0.0009 -0.0362 0.1098 0.0451 0.0774 38.3092 69.9784 21.92 2 6.811 -0.4436 -0.1651 1.8152 0.2066 1.4333 -0.1 -0.1647 -0.5021 -0.0054 0.0654 -0.0017 0.2024 0.0263 -0.0646 0.2582 0.0037 -0.0605 0.0916 0.0022 0.1204 40.3943 61.5625 17.2848 3 2.0371 -0.7589 -0.0839 2 0.2359 1.0308 -0.0594 -0.173 -0.0616 0.181 0.0943 -0.0247 0.045 0.0245 -0.0385 0.1589 -0.0083 -0.0418 0.1486 0.0193 0.1131 40.5284 75.81 24.45 4 6.541 4.1706 -0.6213 4.4645 1.2677 8.3391 -0.1302 -0.0086 1.0604 0.3933 0.0457 -0.2331 -0.9194 0.3893 0.0266 0.2675 0.002 -0.1005 0.1571 -0.0761 0.4576 37.3108 100.1291 29.1447 5 4.3375 -2.075 -1.4883 7.5691 3.2917 4.7347 -0.0523 -0.4967 0.3215 0.4559 0.1529 -0.1873 -0.1559 -0.0142 -0.1249 0.1564 0.022 -0.0692 0.1476 -0.032 0.1378 41.9548 87.6976 28.6045 6 1.2631 -0.3994 0.3911 0.3385 -0.0521 0.5421 -0.0204 0.0321 0.0881 -0.0665 0.0258 0.0197 0.0328 -0.0151 0.003 0.1454 0.0094 -0.0117 0.128 0.0287 0.1104 33.1072 78.5047 16.8833 7 3.8788 0.4277 -1.169 5.8025 -1.6384 5.5921 0.0581 0.5253 0.9004 -0.5982 -0.1235 -0.0824 -1.0741 0.0762 0.0122 0.3594 -0.0025 -0.0525 0.178 0.1312 0.382 43.225 94.8015 12.1879 8 2.0532 -0.1897 0.5929 0.6431 -0.2308 1.1109 0.0749 0.2151 0.0144 -0.2133 -0.0669 -0.06 0.0218 0.0067 -0.0006 0.1868 0.0406 -0.0159 0.1517 0.0312 0.0819 33.7389 77.536 6.9344 9 2.9137 0.2118 1.0641 3.2226 0.5771 1.6109 0.0378 0.341 -0.205 -0.3402 -0.0009 0.0173 0.1237 -0.035 -0.0392 0.1746 0.056 -0.0418 0.1582 0.0013 0.0808 32.5313 68.5408 7.0658 10 5.5281 -0.3765 -2.1271 1.5965 0.0187 1.1322 -0.1041 0.2975 -0.5077 -0.2396 0.0259 0.0662 0.1795 -0.0311 0.129 0.3045 0.0442 -0.06 0.143 -0.0326 0.132 40.6871 59.1466 8.1775 11 2.2624 0.1281 -0.9011 1.4378 0.0321 1.8732 0.0073 -0.1304 0.6268 -0.0501 0.1433 0.1369 -0.1749 -0.0973 -0.0747 0.1028 0.0144 -0.0335 0.077 0.0147 0.1507 13.2715 103.046 65.6492 12 2.1105 -0.0153 -1.4696 1.1536 -0.135 2.418 0.0448 -0.0556 0.604 0.093 0.0665 0.1836 -0.245 -0.0096 -0.0589 0.2457 0.0082 -0.0177 0.1012 0.0272 0.1816 12.9561 110.3023 60.5639 13 1.2643 0.2823 0.4498 3.0225 -0.2387 2.3577 -0.1109 -0.2027 0.1138 0.1529 0.2363 0.1095 -0.2024 -0.13 -0.0899 0.0944 -0.0016 0.008 0.1206 0.0019 0.0817 14.0891 97.6111 69.5728 14 3.4664 -1.6082 0.4723 1.3606 0.8057 7.9871 -0.2111 -0.1667 -0.6186 0.1541 -0.0023 0.1887 1.5914 -0.6437 0.0918 0.432 -0.0745 0.0112 0.2212 0.0138 0.1312 18.4703 74.3648 77.5999 15 1.0365 0.0937 -0.4426 1.5847 -0.7178 1.2896 0.0194 -0.1392 -0.046 0.0446 0.0571 0.1333 0.0453 -0.0105 -0.0805 0.1019 -0.0017 -0.0377 0.1263 0.0087 0.0806 17.3916 90.3911 67.9663 16 8.2628 1.5677 2.5429 7.0761 2.9332 2.2769 -0.1274 0.5392 -1.0903 -0.4082 0.0842 0.124 1.2824 -0.208 0.0242 0.4996 -0.0741 -0.0193 0.213 -0.0149 0.2977 9.4289 76.762 61.3464 17 2.0042 0.0057 -0.3741 1.899 -0.3967 1.7988 0.0413 0.1831 0.0556 -0.2942 -0.0088 0.0667 0.1168 -0.0319 -0.0336 0.1728 0.0187 -0.0513 0.151 0.0158 0.0888 18.0411 94.9743 51.3322 18 3.9437 -0.8363 0.993 0.5329 0.1858 0.8026 0.0884 0.0756 0.2749 -0.1581 -0.0607 -0.0618 -0.2701 -0.0518 -0.0467 0.2657 0.0423 0.0056 0.1529 0.0776 0.1811 10.9797 111.3562 51.4797 19 0.8089 -0.5246 -0.4082 1.6605 -0.7819 1.0441 -0.0097 -0.0714 0.7927 0.1761 -0.0432 -0.1159 -0.2629 0.0483 0.0684 0.1751 0.0048 -0.0112 0.1015 -0.0457 0.3674 13.5547 100.7217 18.5913 20 2.8427 -1.0353 0.4661 2.2703 -0.1749 1.0385 -0.011 -0.4253 -0.4374 0.2527 0.0811 0.2512 0.2117 -0.0812 -0.077 0.144 -0.0069 0.0139 0.193 0.0368 0.1493 11.9363 80.0737 26.3859 21 2.8848 -0.943 -0.4232 1.6384 -0.0772 1.1498 0.0159 0.0825 0.2831 -0.0373 -0.0258 -0.0343 0.0596 0.0721 0.0025 0.1235 0.0081 -0.0327 0.1101 0.0159 0.131 19.7726 88.1562 16.3884 22 5.0614 0.3954 2.9026 6.6544 3.783 6.3627 -0.0665 0.5555 -1.0809 -0.4128 -0.0687 0.0549 1.2156 -0.1151 0.1675 0.4331 -0.0334 0.0221 0.1944 -0.0653 0.3234 9.483 71.9263 11.2702 23 1.2162 -0.1567 -0.0553 1.2814 0.1255 1.0347 0.0956 0.251 0.4964 -0.2171 -0.2149 -0.1365 0.0498 0.0263 -0.0643 0.1265 0.0582 -0.0008 0.1498 0.1231 0.2173 19.9466 91.3079 6.5408 24 1.256 -0.6298 0.3724 0.8099 0.2218 0.8047 -0.064 0.0354 0.0571 -0.2598 -0.1416 -0.3807 -0.1268 0.1254 -0.0039 0.2197 0.0651 0.0369 0.0614 0.2297 0.5103 12.2735 108.9144 6.5488 25 5.399 0.239 0.2065 1.8343 0.7153 1.7042 -0.0425 -0.3272 -0.1614 0.1221 0.0432 0.079 0.3039 -0.0162 0.0893 0.1778 0.0125 -0.0392 0.1348 0.0151 0.1098 37.5647 75.4974 66.3151 26 6.731 0.2989 -4.2181 0.75 0.4761 4.6174 -0.1366 -0.0329 -0.4513 0.192 0.0701 -0.1312 0.4052 0.0189 0.0652 0.2273 -0.004 -0.0634 0.1261 -0.0089 0.1838 41.0869 67.0635 62.1277 27 2.496 -2.3268 0.3484 4.7677 0.4601 1.2459 0.023 -0.0448 -0.027 0.0991 0.095 -0.2642 -0.0295 0.1412 -0.1514 0.0888 -0.0162 -0.0323 0.1218 -0.0016 0.0871 42.6843 82.3758 66.3875 28 3.601 4.3316 -0.6794 5.3558 -0.1751 2.9877 0.1499 -0.0904 0.9409 0.0019 0.1071 -0.591 -0.4431 0.2573 -0.0651 0.18 -0.0006 0.0616 0.1068 -0.0623 0.5708 40.1188 107.1495 67.8741 29 4.831 -1.4551 -1.3483 6.0415 4.3381 7.1476 -0.0478 -0.3929 0.4462 0.2551 -0.035 -0.217 -0.2173 0.1542 -0.0385 0.1348 -0.0078 -0.0425 0.127 -0.006 0.1279 44.3747 95.0971 68.6804 30 1.6395 -0.114 0.3806 1.0821 0.2063 0.3925 0.0196 0.0639 -0.057 -0.0306 -0.0093 -0.0213 0.0044 -0.0397 -0.0085 0.1407 0.0024 -0.0244 0.1452 -0.0068 0.1152 34.063 83.9104 60.3953 31 4.0873 -1.3455 -0.2215 4.8998 -4.1784 4.0746 -0.0109 0.3467 0.633 -0.4831 -0.2109 -0.0523 -0.5627 0.0761 0.3264 0.3139 -0.0061 -0.0706 0.1892 0.0681 0.2142 42.1774 98.6571 50.2163 32 2.8774 2.677 -0.296 5.8252 -0.5481 0.973 -0.0038 0.1659 -0.0907 -0.4081 0.01 -0.1593 -0.0087 0.2526 0.0108 0.1781 0.0205 -0.0178 0.2102 -0.0138 0.0877 41.9375 80.6527 52.4827 33 2.1533 0.1877 1.7685 2.2989 -0.249 1.5241 0.1201 0.2967 -0.4406 -0.593 -0.0234 0.4389 0.2611 -0.2176 -0.0172 0.2299 -0.0063 -0.1101 0.1832 -0.0972 0.2234 20.4548 75.2554 49.8618 34 1.5553 0.2997 0.3998 4.0048 -0.0595 0.6596 0.0994 0.1117 -0.1151 -0.242 -0.1151 0.1411 -0.005 -0.0038 0.0059 0.1682 0.0217 -0.0475 0.1525 -0.0282 0.103 32.0073 78.8771 51.8121 35 3.1118 -2.0967 -1.7794 1.45 1.1569 1.53 -0.1799 0.0693 -0.0879 -0.1808 0.0471 0.2524 0.2873 -0.1056 0.147 0.2765 0.0056 -0.0816 0.1444 -0.039 0.2325 39.9724 61.7724 53.4125
Refinement TLS group Show large table (4 x 35) Hide large table ID Refine-ID Refine TLS-ID Selection details 1 X-RAY DIFFRACTION 1 chain 'A' and (resseq 0:18)2 X-RAY DIFFRACTION 2 chain 'A' and (resseq 19:34)3 X-RAY DIFFRACTION 3 chain 'A' and (resseq 35:55)4 X-RAY DIFFRACTION 4 chain 'A' and (resseq 56:72)5 X-RAY DIFFRACTION 5 chain 'A' and (resseq 73:91)6 X-RAY DIFFRACTION 6 chain 'A' and (resseq 92:117)7 X-RAY DIFFRACTION 7 chain 'A' and (resseq 118:130)8 X-RAY DIFFRACTION 8 chain 'A' and (resseq 131:174)9 X-RAY DIFFRACTION 9 chain 'A' and (resseq 175:191)10 X-RAY DIFFRACTION 10 chain 'A' and (resseq 192:217)11 X-RAY DIFFRACTION 11 chain 'B' and (resseq -2:18) 12 X-RAY DIFFRACTION 12 chain 'B' and (resseq 19:34)13 X-RAY DIFFRACTION 13 chain 'B' and (resseq 35:55)14 X-RAY DIFFRACTION 14 chain 'B' and (resseq 56:72)15 X-RAY DIFFRACTION 15 chain 'B' and (resseq 73:117)16 X-RAY DIFFRACTION 16 chain 'B' and (resseq 118:130)17 X-RAY DIFFRACTION 17 chain 'B' and (resseq 131:191)18 X-RAY DIFFRACTION 18 chain 'B' and (resseq 192:217)19 X-RAY DIFFRACTION 19 chain 'C' and (