| Software | | Name | Version | Classification |
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| PHENIX | (1.19_4092: ???)refinement| XDS | | data reduction| Aimless | | data scaling| MOLREP | | phasing | | | | |
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| Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.6→50.08 Å / SU ML: 0.37 / Cross valid method: FREE R-VALUE / σ(F): 1.92 / Phase error: 24.72 / Stereochemistry target values: ML
| Rfactor | Num. reflection | % reflection |
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| Rfree | 0.244 | 3709 | 5.2 % |
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| Rwork | 0.2105 | - | - |
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| obs | 0.2122 | 71313 | 99.9 % |
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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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| Refinement step | Cycle: LAST / Resolution: 2.6→50.08 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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| Num. atoms | 12175 | 0 | 235 | 72 | 12482 |
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| Refine LS restraints | | Refine-ID | Type | Dev ideal | Number |
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| X-RAY DIFFRACTION | f_bond_d| 0.005 | 12673 | | X-RAY DIFFRACTION | f_angle_d| 0.74 | 17098 | | X-RAY DIFFRACTION | f_dihedral_angle_d| 17.931 | 4647 | | X-RAY DIFFRACTION | f_chiral_restr| 0.046 | 1885 | | X-RAY DIFFRACTION | f_plane_restr| 0.004 | 2174 | | | | | |
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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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| 2.6-2.63 | 0.3324 | 135 | 0.2692 | 2545 | X-RAY DIFFRACTION | 100 | | 2.63-2.67 | 0.3167 | 153 | 0.2537 | 2556 | X-RAY DIFFRACTION | 100 | | 2.67-2.71 | 0.2991 | 164 | 0.2456 | 2526 | X-RAY DIFFRACTION | 100 | | 2.71-2.75 | 0.3309 | 134 | 0.2461 | 2595 | X-RAY DIFFRACTION | 100 | | 2.75-2.79 | 0.2925 | 137 | 0.2483 | 2567 | X-RAY DIFFRACTION | 100 | | 2.79-2.84 | 0.3252 | 135 | 0.2687 | 2592 | X-RAY DIFFRACTION | 100 | | 2.84-2.89 | 0.3405 | 132 | 0.2966 | 2587 | X-RAY DIFFRACTION | 100 | | 2.89-2.94 | 0.3559 | 158 | 0.2851 | 2554 | X-RAY DIFFRACTION | 100 | | 2.94-3 | 0.334 | 137 | 0.2644 | 2557 | X-RAY DIFFRACTION | 100 | | 3-3.06 | 0.297 | 158 | 0.248 | 2608 | X-RAY DIFFRACTION | 100 | | 3.06-3.12 | 0.3013 | 147 | 0.2478 | 2550 | X-RAY DIFFRACTION | 100 | | 3.12-3.2 | 0.2843 | 129 | 0.2365 | 2583 | X-RAY DIFFRACTION | 100 | | 3.2-3.28 | 0.2726 | 144 | 0.2459 | 2603 | X-RAY DIFFRACTION | 100 | | 3.28-3.36 | 0.2801 | 139 | 0.2489 | 2582 | X-RAY DIFFRACTION | 100 | | 3.36-3.46 | 0.2869 | 151 | 0.2346 | 2580 | X-RAY DIFFRACTION | 100 | | 3.46-3.57 | 0.256 | 138 | 0.2203 | 2595 | X-RAY DIFFRACTION | 100 | | 3.57-3.7 | 0.2586 | 129 | 0.2132 | 2625 | X-RAY DIFFRACTION | 100 | | 3.7-3.85 | 0.2277 | 143 | 0.2046 | 2604 | X-RAY DIFFRACTION | 100 | | 3.85-4.03 | 0.2311 | 126 | 0.1929 | 2623 | X-RAY DIFFRACTION | 100 | | 4.03-4.24 | 0.2214 | 109 | 0.1883 | 2643 | X-RAY DIFFRACTION | 100 | | 4.24-4.5 | 0.1898 | 145 | 0.1742 | 2606 | X-RAY DIFFRACTION | 100 | | 4.5-4.85 | 0.2137 | 134 | 0.1745 | 2628 | X-RAY DIFFRACTION | 100 | | 4.85-5.34 | 0.2257 | 173 | 0.1939 | 2607 | X-RAY DIFFRACTION | 100 | | 5.34-6.11 | 0.2485 | 149 | 0.22 | 2658 | X-RAY DIFFRACTION | 100 | | 6.11-7.69 | 0.2597 | 138 | 0.2252 | 2684 | X-RAY DIFFRACTION | 100 | | 7.69-50.08 | 0.1768 | 172 | 0.1701 | 2746 | 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 | 4.931 | -0.8003 | 1.8949 | 2.2139 | 0.0747 | 3.7938 | -0.0631 | 0.473 | 0.3482 | -0.103 | 0.0082 | -0.3594 | -0.2619 | 0.6838 | 0.0709 | 0.5084 | -0.1743 | -0.0283 | 0.5308 | -0.0048 | 0.3844 | -38.3039 | -58.1037 | -18.2317 | | 2 | 3.656 | -0.41 | -2.8112 | 0.072 | -0.0526 | 4.8536 | -0.0023 | -0.2683 | -0.0015 | 0.2297 | 0.0369 | 0.2639 | -0.4428 | 0.0079 | -0.0679 | 0.529 | -0.1514 | -0.0056 | 0.5084 | -0.0468 | 0.4124 | -52.1878 | -56.8963 | -5.8027 | | 3 | 2.105 | 1.8118 | -0.0408 | 5.1758 | -0.0326 | 6.0498 | -0.0456 | 0.9127 | -0.7513 | -0.2025 | 0.1459 | -0.2633 | 0.6538 | 0.1218 | -0.2378 | 0.6428 | -0.0468 | -0.0808 | 0.5376 | -0.054 | 0.4422 | -37.8168 | -72.4995 | -20.4864 | | 4 | 3.4375 | 0.8538 | -0.9969 | 3.7922 | 0.0254 | 5.6901 | -0.2519 | 0.831 | -0.0808 | -0.4275 | 0.5725 | 0.5529 | 0.6824 | -2.5869 | -0.1898 | 1.1328 | -0.6254 | -0.0229 | 1.7571 | 0.2483 | 0.7138 | -64.9028 | -94.6215 | -14.9903 | | 5 | 3.5727 | 0.4895 | 2.8674 | 3.4714 | 1.8925 | 3.2269 | 0.2792 | 0.0601 | -0.9685 | -0.6735 | 0.0697 | -0.491 | 1.4553 | -0.8981 | -0.2592 | 1.6504 | -0.6135 | 0.0878 | 0.9408 | -0.0333 | 0.7874 | -53.3348 | -103.0461 | -17.5005 | | 6 | 7.3482 | 2.0923 | 0.7798 | 3.4216 | -0.967 | 6.0767 | -0.164 | 0.236 | -0.5656 | -0.6047 | 0.3965 | -0.606 | 1.4943 | -0.2816 | -0.3529 | 1.1219 | 0.0012 | -0.1218 | 0.5898 | -0.0372 | 0.7362 | -38.5362 | -102.1136 | 0.3592 | | 7 | 5.1881 | 3.6211 | 2.28 | 5.6923 | 1.7824 | 1.165 | 0.0029 | -0.0323 | -0.8105 | -0.267 | -0.3581 | -0.5778 | 1.7696 | -0.7351 | 0.4164 | 1.5589 | -0.3716 | -0.0852 | 0.7481 | -0.1446 | 1.0378 | -46.0287 | -105.1159 | -12.8635 | | 8 | 6.8183 | 0.4543 | 0.7478 | 5.744 | -1.05 | 6.2759 | 0.0546 | -0.2766 | 0.2974 | -0.1625 | 0.3994 | 0.2285 | 0.5185 | -1.876 | -0.4951 | 0.8281 | -0.349 | -0.0319 | 1.006 | 0.0819 | 0.4537 | -56.7684 | -85.4151 | -14.2007 | | 9 | 5.57 | 0.7179 | -2.4472 | 2.7882 | -0.9942 | 4.9496 | 0.0337 | -0.9487 | 0.3093 | 0.4112 | -0.0116 | -0.0669 | -0.3877 | 0.3359 | -0.0372 | 0.3824 | 0.0517 | -0.0721 | 0.48 | -0.1142 | 0.4699 | -23.055 | -56.8559 | 37.3949 | | 10 | 2.4256 | -0.1625 | 1.473 | -0.0187 | -0.4169 | 7.5132 | -0.1435 | 0.157 | 0.274 | -0.2113 | 0.0606 | 0.0888 | -0.2723 | -0.3442 | 0.0722 | 0.3541 | 0.0356 | -0.0428 | 0.4203 | -0.0478 | 0.4781 | -28.3688 | -56.3768 | 19.2506 | | 11 | 8.713 | -1.8775 | -4.0965 | 6.4333 | 3.1859 | 2.1931 | -0.2339 | -0.8779 | -0.4694 | 0.5772 | 0.2397 | -0.3529 | 0.0949 | 0.1586 | -0.0127 | 0.4303 | 0.0293 | -0.0974 | 0.6095 | -0.0042 | 0.6409 | -21.4781 | -71.1617 | 38.4203 | | 12 | 4.7214 | 0.9228 | -0.2023 | 3.887 | -0.1118 | 2.9166 | 0.2468 | -0.7018 | -0.2253 | 0.567 | -0.1824 | -0.2722 | 0.2437 | 0.2064 | -0.0533 | 0.4793 | -0.0122 | 0.0185 | 0.4209 | 0.0871 | 0.351 | -65.8933 | -97.1775 | 41.662 | | 13 | 2.5838 | 1.0095 | -0.9275 | 0.6554 | 0.3446 | 6.7385 | -0.2466 | 0.3024 | -0.2612 | -0.4578 | 0.1889 | -0.196 | 0.5675 | 0.2311 | 0.054 | 0.5152 | 0.0598 | 0.07 | 0.4384 | 0.0603 | 0.4287 | -63.7873 | -98.8001 | 22.8642 | | 14 | 6.541 | -1.1342 | 6.4591 | 7.39 | -2.5435 | 7.5167 | 0.1834 | -0.6424 | 0.6555 | 0.5899 | -0.1135 | 0.0194 | -0.0038 | -0.6351 | 0.0861 | 0.4821 | -0.0351 | 0.1737 | 0.5427 | -0.0156 | 0.508 | -67.17 | -83.1488 | 42.2351 | | 15 | 2.5966 | -0.3996 | -1.2485 | 6.0116 | 0.121 | 5.7282 | 0.1042 | 0.4246 | 0.2503 | -0.4804 | 0.0172 | 0.3112 | -0.4768 | -0.8706 | -0.0967 | 0.3682 | 0.1138 | 0.0099 | 0.5227 | 0.0941 | 0.4871 | -78.7873 | -58.5517 | 21.2137 | | 16 | 2.618 | -3.0695 | 0.8764 | 0.6391 | -0.5406 | 1.2558 | 0.0118 | 0.4274 | 1.0367 | 0.0653 | 0.0247 | -0.5542 | -0.5125 | 0.1882 | -0.0544 | 0.5182 | -0.0377 | -0.0094 | 0.5631 | 0.0668 | 1.0557 | -59.5973 | -51.9092 | 28.8352 | | 17 | 5.1891 | -0.53 | 2.8529 | 5.1158 | 0.2437 | 9.5961 | -0.0477 | 0.0035 | -0.4366 | -0.2012 | 0.0143 | -0.0397 | 0.2634 | -0.5242 | 0.0441 | 0.3691 | 0.046 | 0.1262 | 0.3562 | 0.0368 | 0.5334 | -74.6188 | -71.5065 | 23.0311 | | 18 | 2.4233 | 2.5784 | -0.9349 | 4.3372 | -3.9349 | 5.79 | 0.3997 | 0.1333 | 0.0858 | -0.0872 | -1.0736 | 0.1242 | -0.1684 | -0.3986 | 0.5925 | 0.9649 | -0.0087 | -0.0786 | 1.4216 | -0.6839 | 1.1138 | -17.4493 | -101.0187 | 3.2198 | | 19 | 3.9374 | 0.1782 | 4.8857 | 6.5707 | 1.1855 | 6.1682 | 0.2996 | 0.9094 | -0.2324 | -1.6288 | 0.3224 | -1.3409 | 0.6078 | 1.0243 | -0.311 | 1.1569 | -0.2224 | 0.3959 | 1.3115 | -0.5117 | 1.277 | -14.0897 | -91.7991 | 6.7327 | | 20 | 3.5743 | -0.3131 | 1.0439 | 9.3936 | 1.2629 | 3.7778 | -0.0995 | 0.439 | -1.2066 | 0.5152 | 0.6098 | -0.7476 | 0.6442 | 0.9194 | -0.5354 | 0.6419 | 0.1735 | -0.067 | 0.7393 | -0.3427 | 1.1563 | -14.623 | -99.1066 | 24.2119 | | 21 | 7.222 | -0.5694 | -0.2158 | 0.0545 | 0.7499 | 2.8301 | 0.1833 | 0.0263 | -1.7878 | 0.1004 | 0.287 | -0.3552 | 0.9172 | 0.1162 | -0.4441 | 0.7699 | 0.0237 | 0.0447 | 0.587 | -0.1032 | 1.4411 | -31.6295 | -102.7373 | 27.2028 | | 22 | 6.8191 | 0.4553 | 0.0881 | 7.7786 | -0.1635 | 5.5436 | -0.5586 | 0.5924 | -0.3137 | -0.6572 | 0.511 | -0.5268 | -0.2169 | 0.4359 | 0.0028 | 0.5183 | -0.0508 | 0.0638 | 0.4681 | -0.1947 | 0.7701 | -17.9837 | -83.9559 | 19.3194 |
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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 'C' and (resid 351 through 481 )| 2 | X-RAY DIFFRACTION | 2 | chain 'C' and (resid 482 through 570 )| 3 | X-RAY DIFFRACTION | 3 | chain 'C' and (resid 571 through 606 )| 4 | X-RAY DIFFRACTION | 4 | chain 'F' and (resid 352 through 422 )| 5 | X-RAY DIFFRACTION | 5 | chain 'F' and (resid 423 through 481 )| 6 | X-RAY DIFFRACTION | 6 | chain 'F' and (resid 482 through 518 )| 7 | X-RAY DIFFRACTION | 7 | chain 'F' and (resid 519 through 546 )| 8 | X-RAY DIFFRACTION | 8 | chain 'F' and (resid 547 through 606 )| 9 | X-RAY DIFFRACTION | 9 | chain 'A' and (resid 351 through 472 )| 10 | X-RAY DIFFRACTION | 10 | chain 'A' and (resid 473 through 570 )| 11 | X-RAY DIFFRACTION | 11 | chain 'A' and (resid 571 through 606 )| 12 | X-RAY DIFFRACTION | 12 | chain 'E' and (resid 349 through 472 )| 13 | X-RAY DIFFRACTION | 13 | chain 'E' and (resid 473 through 570 )| 14 | X-RAY DIFFRACTION | 14 | chain 'E' and (resid 571 through 606 )| 15 | X-RAY DIFFRACTION | 15 | chain 'B' and (resid 351 through 481 )| 16 | X-RAY DIFFRACTION | 16 | chain 'B' | | | | | | | | | | | | | | | |
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