Software | Name | Version | Classification |
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PHENIX | (1.19.1_4122: ???)refinementAimless | | data scalingXDS | | data reductionPHASER | | phasing | | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.2→38.28 Å / SU ML: 0.45 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 24.43 / Stereochemistry target values: ML
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.2369 | 1779 | 4.85 % |
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Rwork | 0.2129 | - | - |
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obs | 0.2141 | 36687 | 99.71 % |
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL |
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Displacement parameters | Biso mean: 75 Å2 |
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Refinement step | Cycle: LAST / Resolution: 3.2→38.28 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 14305 | 0 | 0 | 7 | 14312 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Number |
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X-RAY DIFFRACTION | f_bond_d0.003 | 14539 | X-RAY DIFFRACTION | f_angle_d0.512 | 19720 | X-RAY DIFFRACTION | f_dihedral_angle_d3.634 | 1967 | X-RAY DIFFRACTION | f_chiral_restr0.036 | 2353 | X-RAY DIFFRACTION | f_plane_restr0.004 | 2498 | | | | | |
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LS refinement shell | Resolution (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Refine-ID | % reflection obs (%) |
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3.2-3.29 | 0.3907 | 138 | 0.3459 | 2648 | X-RAY DIFFRACTION | 100 | 3.29-3.38 | 0.3142 | 139 | 0.3029 | 2667 | X-RAY DIFFRACTION | 100 | 3.38-3.49 | 0.2983 | 143 | 0.2641 | 2721 | X-RAY DIFFRACTION | 100 | 3.49-3.62 | 0.287 | 139 | 0.2387 | 2639 | X-RAY DIFFRACTION | 100 | 3.62-3.76 | 0.243 | 146 | 0.241 | 2685 | X-RAY DIFFRACTION | 100 | 3.76-3.93 | 0.2796 | 107 | 0.2626 | 2702 | X-RAY DIFFRACTION | 100 | 3.93-4.14 | 0.2542 | 150 | 0.2005 | 2675 | X-RAY DIFFRACTION | 100 | 4.14-4.4 | 0.2138 | 145 | 0.1921 | 2677 | X-RAY DIFFRACTION | 100 | 4.4-4.74 | 0.2371 | 124 | 0.1836 | 2719 | X-RAY DIFFRACTION | 100 | 4.74-5.21 | 0.205 | 145 | 0.2005 | 2665 | X-RAY DIFFRACTION | 100 | 5.21-5.97 | 0.2416 | 140 | 0.2278 | 2702 | X-RAY DIFFRACTION | 100 | 5.97-7.51 | 0.1928 | 135 | 0.2161 | 2707 | X-RAY DIFFRACTION | 100 | 7.51-38.28 | 0.1818 | 128 | 0.1515 | 2701 | X-RAY DIFFRACTION | 98 |
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Refinement TLS params. | Method: refined / Refine-ID: X-RAY DIFFRACTION 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) |
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1 | 1.3792 | 0.9703 | -0.2965 | 1.2976 | -0.3394 | 2.9625 | 0.0767 | -0.2585 | 0.2339 | 0.5451 | -0.0552 | -0.0228 | -0.2668 | -0.0885 | 0.0871 | 0.5515 | -0.0617 | -0.0814 | 0.5651 | 0.0539 | 0.7644 | 64.2229 | 29.6259 | 39.4399 | 2 | 1.7306 | -0.2692 | -0.2071 | 2.3871 | -1.1882 | 3.1421 | -0.1412 | 0.5171 | 0.411 | -0.0204 | -0.2731 | -0.5166 | 0.065 | 0.4172 | 0.3027 | 0.377 | -0.0441 | 0.0252 | 0.647 | 0.1094 | 0.6051 | 58.0723 | 25.6608 | 24.2882 | 3 | 4.496 | -1.332 | 1.1359 | 3.7204 | -2.0617 | 2.681 | 0.2044 | 1.202 | 0.1062 | -1.1357 | -0.1125 | -0.3 | 0.8123 | -0.0284 | -0.0236 | 0.4464 | 0.0201 | 0.1925 | 0.8677 | -0.0381 | 0.5361 | 53.5117 | 18.6725 | 15.5251 | 4 | 5.7561 | -0.4665 | 2.2068 | 1.966 | 0.2062 | 1.9723 | -0.0379 | 0.0782 | 0.47 | -0.2577 | 0.0508 | -0.1684 | 0.504 | -0.2693 | 0.0081 | 0.3634 | -0.0732 | 0.116 | 0.6761 | 0.1317 | 0.4889 | 44.7111 | 22.0756 | 22.5339 | 5 | 2.2475 | -0.3178 | 2.31 | 0.8963 | 0.8433 | 5.553 | -0.3988 | -0.1399 | 0.635 | -0.0973 | -0.286 | 0.2868 | -0.1951 | -0.2701 | -0.3342 | 0.3557 | -0.1219 | 0.1586 | 0.9457 | 0.1191 | 0.3848 | 32.3295 | 28.1759 | 19.2427 | 6 | 1.7098 | 0.9428 | 1.5871 | 0.4121 | 0.733 | 1.3556 | 0.0952 | -0.1788 | 0.0271 | 0.2362 | -0.1466 | 0.1375 | 0.7265 | -0.2334 | 0.1369 | 0.5642 | 0.0299 | 0.089 | 0.4274 | 0.0484 | 0.586 | 3.692 | 38.3919 | 52.3403 | 7 | 3.9318 | 0.0463 | -0.038 | 1.387 | 0.3411 | 3.8409 | -0.0052 | -0.0153 | 0.5198 | 0.0113 | 0.158 | 0.2199 | -0.0785 | -0.5156 | -0.1465 | 0.4061 | -0.0046 | 0.0242 | 0.3511 | 0.0601 | 0.5743 | -2.2103 | 45.1809 | 34.4668 | 8 | 1.2311 | -0.3623 | -1.4361 | 1.2828 | 0.4362 | 3.8282 | -0.1375 | -0.061 | 0.3196 | -0.0719 | 0.0445 | 0.2954 | -0.6683 | 0.5528 | 0.0547 | 0.4873 | -0.1326 | 0.0044 | 0.5596 | 0.0452 | 0.5414 | 10.2966 | 49.5028 | 25.251 | 9 | 4.0264 | 1.4289 | 2.184 | 0.2746 | 0.5004 | 1.2739 | -0.0953 | 0.7138 | -1.3787 | 0.0215 | 0.7576 | -0.3638 | -0.2122 | 1.1334 | -0.5894 | 0.7137 | 0.0688 | 0.2193 | 0.7244 | -0.1868 | 0.9699 | 58.4839 | 57.8267 | 40.0765 | 10 | 2.5383 | 0.8885 | -2.2576 | 4.2585 | -1.6835 | 4.6841 | -0.2683 | -0.3445 | -0.6793 | 0.0075 | -0.2038 | -0.4656 | 0.332 | 0.6301 | 0.3722 | 0.4924 | -0.0874 | 0.012 | 0.6997 | 0.1583 | 0.8463 | 59.4626 | 63.5925 | 58.2874 | 11 | 1.4712 | 1.0436 | -1.589 | 1.296 | -0.422 | 3.8504 | 0.1201 | -0.1572 | -0.2606 | 0.2389 | -0.1468 | -0.2779 | -0.2305 | 0.2162 | -0.1102 | 0.5188 | -0.1368 | 0.0008 | 0.6995 | 0.1579 | 0.7498 | 49.6003 | 60.1983 | 65.3082 | 12 | 0.9422 | 0.3455 | -1.0248 | 0.6814 | 0.5722 | 2.6704 | -0.2729 | 0.0048 | -0.3136 | -0.023 | -0.0908 | -0.2143 | 0.0846 | -0.404 | -0.0816 | 0.8545 | -0.3327 | -0.1541 | 1.007 | 0.2529 | 0.7638 | 44.8461 | 50.4509 | 74.4594 | 13 | -0.0709 | 0.0422 | 0.2126 | -0.1092 | -0.0265 | 1.4883 | -0.2035 | -0.1764 | 0.2269 | -0.3746 | -0.1682 | 0.5617 | -0.731 | -0.5795 | 0.416 | 0.752 | 0.1543 | -0.2139 | 1.0153 | -0.2069 | 0.8537 | 9.9721 | 24.3832 | 59.4738 | 14 | 2.1185 | 0.4431 | 0.5489 | 2.1664 | 1.9083 | 5.8386 | 0.0714 | -0.5425 | 0.1976 | 0.2607 | -0.5775 | 0.4418 | 0.2381 | -0.9991 | 0.3457 | 0.4669 | -0.0918 | 0.0173 | 0.7751 | -0.0703 | 0.5543 | 16.6426 | 20.6172 | 75.4489 | 15 | 3.6728 | -0.5381 | 3.1077 | 0.3929 | -1.244 | 4.4634 | 1.1049 | -0.7475 | -0.2495 | 0.4901 | -0.427 | 0.4102 | 1.9393 | -0.9339 | 0.8825 | 0.6569 | -0.2734 | 0.0767 | 0.6479 | 0.0554 | 0.6315 | 20.2701 | 11.2867 | 76.8193 | 16 | 3.0172 | 0.1609 | 1.2919 | 1.7503 | 0.3624 | 0.7654 | -0.0937 | 0.3611 | -0.0545 | 0.1866 | -0.0417 | 0.0994 | 0.0132 | 0.5007 | 0.0329 | 0.5246 | -0.1127 | 0.0578 | 0.6583 | 0.031 | 0.372 | 37.3037 | 23.1857 | 80.3769 | 17 | 0.1548 | -0.4164 | 0.1777 | 0.6245 | -0.0706 | 0.4452 | -0.1554 | -0.0394 | 0.1733 | 0.0493 | -0.8978 | -0.7954 | 1.1164 | 1.6391 | 0.8376 | 0.8901 | 0.1447 | 0.1205 | 0.9336 | 0.3457 | 0.9084 | 30.9285 | 7.1992 | 47.1733 | 18 | 1.998 | 0.1596 | 0.2451 | 3.035 | -3.3779 | 7.1716 | -0.2334 | 0.062 | -0.3172 | -0.9566 | -0.2252 | 0.0146 | 1.998 | -0.299 | 0.3547 | 0.9063 | -0.0326 | 0.1247 | 0.3585 | -0.0012 | 0.622 | 18.5671 | 8.0543 | 32.8948 | 19 | 2.1351 | 0.6091 | -0.8044 | 2.7507 | -3.808 | 8.8827 | -0.4198 | 0.3192 | -0.1615 | -0.2215 | -0.0309 | -0.0071 | 0.6644 | -0.0668 | 0.2932 | 0.4612 | -0.0747 | -0.0246 | 0.4485 | -0.0069 | 0.5079 | 15.7866 | 22.7472 | 23.034 | 20 | 0.021 | -0.0227 | 0.0009 | 0.019 | -0.0069 | 0.026 | -0.3057 | -0.267 | 0.1687 | 0.3611 | 0.131 | 0.1546 | -0.7839 | 0.0656 | 0.0283 | 1.6589 | 0.3673 | -0.1858 | 1.3823 | -0.0043 | 1.1097 | 8.7183 | 27.6254 | 41.4416 | 21 | 2.5163 | -0.2383 | 1.1658 | 2.7777 | -0.8465 | 0.7477 | -0.2313 | 0.4535 | 0.5961 | 0.6325 | -0.2719 | -0.251 | -0.636 | 0.4563 | 0.4107 | 0.541 | -0.0492 | -0.1189 | 0.4782 | 0.0112 | 0.4054 | 15.464 | 31.0986 | 21.2256 | 22 | 0.3701 | 0.6502 | 0.8601 | 0.6487 | 0.428 | 1.9169 | -0.2372 | 0.2434 | 0.4076 | 0.0017 | -0.2488 | -0.1564 | -0.2684 | 0.2101 | 0.6729 | 0.9405 | 0.024 | -0.1577 | 0.5709 | 0.0628 | 0.9844 | 19.2127 | 64.412 | 54.1469 | 23 | 2.9697 | -1.1427 | 2.3513 | 1.6628 | -1.0197 | 3.8127 | -0.7751 | -0.5017 | 0.9128 | 0.6006 | 0.0455 | -0.0697 | -0.8739 | -0.5707 | 0.6732 | 0.8571 | 0.0804 | -0.0898 | 0.5145 | -0.1178 | 0.865 | 20.3396 | 60.9755 | 74.193 | 24 | 3.4227 | -1.9717 | 2.609 | 1.9643 | -1.5708 | 3.4474 | 0.3118 | -0.0584 | 0.1726 | -0.1851 | -0.3151 | 0.1596 | 0.3841 | -0.1325 | 0.0119 | 0.7219 | -0.0319 | 0.0108 | 0.4272 | -0.0495 | 0.4712 | 25.7674 | 46.2817 | 77.9619 | 25 | 0.8969 | -0.3 | 1.2164 | 0.0815 | -0.4067 | 4.2525 | -0.0496 | -0.3727 | -0.0511 | -0.0295 | -0.0685 | 0.1166 | 0.1148 | -0.6126 | 0.3147 | 0.7401 | -0.0186 | -0.0487 | 0.4868 | -0.0002 | 0.6723 | 29.5248 | 68.8079 | 41.067 | 26 | 1.6345 | -0.1141 | 0.7227 | 2.5976 | 2.2195 | 4.3752 | -0.3912 | 0.0485 | 0.6034 | -0.5887 | -0.0561 | 0.1737 | -1.4275 | 0.2774 | 0.2213 | 1.0835 | -0.2555 | -0.0942 | 0.5782 | 0.0712 | 0.7431 | 29.3763 | 69.274 | 24.0877 | 27 | 0.1838 | 0.1686 | -0.3642 | 2.2101 | 0.9128 | 1.4378 | -0.0127 | -0.0635 | 0.4904 | -0.539 | 0.4167 | -0.6978 | -1.3652 | 0.9284 | 1.1539 | 1.3585 | -0.9938 | -0.0598 | 0.6039 | 0.162 | 0.8309 | 37.9299 | 71.1242 | 19.5791 | 28 | 1.0478 | 0.8506 | 0.7557 | 2.4282 | 3.1048 | 3.9358 | -0.0376 | 0.3084 | 0.1268 | -0.0167 | 0.303 | -0.324 | -0.1414 | 0.831 | -0.1647 | 0.7323 | -0.2613 | -0.0387 | 0.7336 | 0.0575 | 0.6016 | 32.5503 | 52.2147 | 11.7442 | 29 | 0.0333 | 0.1551 | 0.6028 | 0.721 | -0.9956 | 1.8105 | -0.1363 | 0.0485 | -0.0684 | 0.1059 | -0.0898 | 0.2491 | 0.7009 | -0.3334 | 0.0553 | 0.5739 | -0.0209 | 0.0279 | 0.6098 | -0.1313 | 0.5087 | 46.3675 | 8.1444 | 51.6284 | 30 | 1.7948 | -0.3835 | 0.0854 | 3.875 | 2.9349 | 6.2504 | -0.0685 | -0.1533 | -0.1721 | 0.4584 | -0.0248 | -0.1341 | 0.5021 | 0.5093 | 0.0328 | 0.5058 | 0.0655 | 0.0573 | 0.4833 | 0.0525 | 0.4425 | 58.8912 | 9.7664 | 65.3343 | 31 | 1.0632 | -0.7601 | -1.527 | 0.8407 | 2.1634 | 5.794 | -0.2188 | -0.1827 | -0.0385 | 0.1937 | 0.1414 | 0.1473 | -0.3123 | -0.0347 | -0.0407 | 0.6596 | 0.0247 | 0.0198 | 0.4984 | 0.0398 | 0.3983 | 55.7053 | 21.8567 | 74.2179 | 32 | 3.3172 | 0.4165 | -2.1647 | 2.249 | 2.5678 | 6.7419 | 0.1813 | -0.202 | 0.3157 | -0.3145 | 0.0914 | -0.2396 | -0.9539 | 0.5424 | -0.3859 | 0.6626 | -0.1191 | 0.0485 | 0.6099 | 0.0089 | 0.5057 | 60.0174 | 30.059 | 76.4485 |
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Refinement TLS group | ID | Refine-ID | Refine TLS-ID | Selection details |
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1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid 8 through 54 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 55 through 113 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 114 through 145 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 146 through 212 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 213 through 243 )6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 8 through 54 )7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 55 through 145 )8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 146 through 242 )9 | X-RAY DIFFRACTION | 9 | chain 'C' and (resid 8 through 54 )10 | X-RAY DIFFRACTION | 10 | chain 'C' and (resid 55 through 145 )11 | X-RAY DIFFRACTION | 11 | chain 'C' and (resid 146 through 212 )12 | X-RAY DIFFRACTION | 12 | chain 'C' and (resid 213 through 243 )13 | X-RAY DIFFRACTION | 13 | chain 'D' and (resid 8 through 53 )14 | X-RAY DIFFRACTION | 14 | chain 'D' and (resid 54 through 113 )15 | X-RAY DIFFRACTION | 15 | chain 'D' and (resid 114 through 160 )16 | X-RAY DIFFRACTION | 16 | chain 'D' | | | | | | | | | | | | | | | |
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