Software | Name | Version | Classification |
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PHENIX | 1.13_2998refinementAimless | 0.7.4data scalingXDS | BUILT 20220820data reductionPHASER | | phasing | | | | | | |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.805→45.141 Å / SU ML: 0.5 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 33.5 / Stereochemistry target values: ML
| Rfactor | Num. reflection | % reflection |
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Rfree | 0.2681 | 2226 | 5.1 % |
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Rwork | 0.243 | - | - |
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obs | 0.2443 | 43683 | 99.82 % |
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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: 2.805→45.141 Å
| Protein | Nucleic acid | Ligand | Solvent | Total |
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Num. atoms | 10535 | 0 | 0 | 3 | 10538 |
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Refine LS restraints | Refine-ID | Type | Dev ideal | Number |
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X-RAY DIFFRACTION | f_bond_d0.001 | 10799 | X-RAY DIFFRACTION | f_angle_d0.428 | 14672 | X-RAY DIFFRACTION | f_dihedral_angle_d11.698 | 6140 | X-RAY DIFFRACTION | f_chiral_restr0.036 | 1669 | X-RAY DIFFRACTION | f_plane_restr0.003 | 1796 | | | | | |
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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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2.8054-2.8664 | 0.4603 | 148 | 0.3832 | 2575 | X-RAY DIFFRACTION | 100 | 2.8664-2.9331 | 0.381 | 147 | 0.3646 | 2557 | X-RAY DIFFRACTION | 100 | 2.9331-3.0064 | 0.3746 | 147 | 0.3658 | 2595 | X-RAY DIFFRACTION | 100 | 3.0064-3.0877 | 0.3461 | 133 | 0.3523 | 2575 | X-RAY DIFFRACTION | 100 | 3.0877-3.1785 | 0.3286 | 109 | 0.3016 | 2628 | X-RAY DIFFRACTION | 100 | 3.1785-3.2811 | 0.3067 | 154 | 0.3026 | 2564 | X-RAY DIFFRACTION | 100 | 3.2811-3.3983 | 0.3278 | 126 | 0.2901 | 2600 | X-RAY DIFFRACTION | 100 | 3.3983-3.5343 | 0.3238 | 122 | 0.2801 | 2575 | X-RAY DIFFRACTION | 100 | 3.5343-3.6951 | 0.2687 | 141 | 0.2648 | 2586 | X-RAY DIFFRACTION | 100 | 3.6951-3.8898 | 0.2608 | 139 | 0.258 | 2610 | X-RAY DIFFRACTION | 100 | 3.8898-4.1334 | 0.2595 | 129 | 0.2382 | 2592 | X-RAY DIFFRACTION | 100 | 4.1334-4.4523 | 0.2748 | 151 | 0.2261 | 2579 | X-RAY DIFFRACTION | 100 | 4.4523-4.8998 | 0.2428 | 150 | 0.2007 | 2580 | X-RAY DIFFRACTION | 100 | 4.8998-5.6077 | 0.2738 | 134 | 0.2286 | 2623 | X-RAY DIFFRACTION | 100 | 5.6077-7.0607 | 0.2547 | 143 | 0.2551 | 2591 | X-RAY DIFFRACTION | 100 | 7.0607-45.141 | 0.2154 | 153 | 0.1871 | 2627 | X-RAY DIFFRACTION | 99 |
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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 | 5.1287 | -1.7614 | 1.8718 | 5.0184 | 0.9064 | 7.6235 | -0.3932 | -0.0292 | -0.0038 | 0.2274 | -0.4033 | 0.9936 | -0.0661 | -0.1789 | 0.8956 | 0.6231 | 0.0551 | 0.1381 | 0.8481 | 0.0011 | 0.9742 | 1.4224 | -27.673 | 42.216 | 2 | 1.7485 | 0.5688 | -1.2653 | 0.5133 | -0.35 | 2.5921 | 0.4325 | 0.7011 | -0.1208 | -0.6302 | -0.1942 | 0.0051 | 0.4235 | -0.4737 | -0.2341 | 1.2717 | 0.5275 | -0.1722 | 1.3192 | -0.0797 | 0.6402 | 18.9817 | -40.1183 | 12.0272 | 3 | 0.1935 | 0.8212 | -0.4605 | 5.059 | 0.3863 | 3.9566 | 0.8613 | 3.0709 | -0.5466 | -0.1001 | -1.1104 | 1.0476 | 0.1958 | -0.6123 | 0.274 | 0.8209 | 0.3079 | -0.0625 | 1.2714 | -0.0447 | 0.6984 | 18.0921 | -38.0795 | 29.1782 | 4 | 0.2661 | 0.7442 | -0.2087 | 2.2688 | -0.2247 | 3.208 | 0.3536 | 0.2939 | -0.5257 | -0.9614 | -0.1283 | 0.4921 | 1.143 | 0.4474 | -0.2004 | 0.8186 | 0.3114 | -0.1147 | 0.9793 | -0.178 | 0.8003 | 18.7947 | -48.7776 | 28.4518 | 5 | 0.3972 | 0.3246 | -0.156 | 3.0963 | 0.1651 | 2.7642 | 0.4487 | 0.0159 | -0.6897 | -0.3472 | -0.6159 | 0.634 | 1.5771 | 0.6235 | 0.0688 | 1.1242 | 0.2125 | 0.008 | 0.8248 | -0.1421 | 0.581 | 17.5557 | -44.1119 | 27.9616 | 6 | 0.8407 | 0.1562 | -1.2048 | 3.9533 | -0.0573 | 1.819 | 0.4315 | 1.0798 | 0.1882 | -1.1588 | -0.6059 | 0.3723 | 0.3532 | -0.2386 | 0.4283 | 1.2255 | 0.529 | -0.197 | 1.3171 | 0.0677 | 0.8387 | 16.7138 | -29.422 | 16.4293 | 7 | 3.0764 | 0.3832 | -2.7828 | 5.6872 | -1.6495 | 5.9363 | -0.0512 | 0.359 | 0.1528 | 0.2251 | 0.0436 | -0.7652 | -1.3713 | -0.3507 | 0.144 | 0.9569 | -0.0794 | -0.2327 | 0.8285 | 0.1252 | 0.9732 | 29.5516 | -8.7534 | 47.7931 | 8 | 1.425 | 1.3459 | -0.1361 | 2.7924 | -0.9519 | 1.3261 | -0.304 | -0.7144 | 0.0339 | -0.0006 | 0.0392 | 0.3879 | -0.0234 | 0.3462 | 0.1359 | 0.9183 | 0.0441 | 0.0166 | 1.0536 | 0.0006 | 0.8453 | 16.1019 | -28.9747 | 66.7901 | 9 | 3.6968 | 0.9056 | -0.4695 | 2.9202 | -1.1305 | 3.712 | 0.0766 | -0.1676 | -0.4716 | -0.04 | -0.1103 | 0.3702 | 0.7379 | -0.1905 | 0.0759 | 0.862 | 0.104 | 0.1427 | 0.6868 | -0.0034 | 0.7707 | 14.0998 | -45.5533 | 55.225 | 10 | 2.8572 | -0.7254 | -0.8621 | 3.0952 | -1.3039 | 1.0632 | -0.2209 | -0.0458 | 0.1674 | 0.66 | 0.1041 | -0.4441 | 0.0073 | -0.022 | 0.1138 | 0.8402 | 0.1263 | -0.0867 | 0.8425 | -0.0032 | 0.6807 | 26.0918 | -36.527 | 51.6638 | 11 | 0.0322 | 0.1481 | -0.1849 | 2.1891 | -0.204 | 0.3341 | -0.0173 | -0.0115 | 0.2681 | 0.7898 | -0.0797 | -1.43 | 0.2229 | 0.803 | 0.0375 | 0.9629 | 0.1258 | -0.1185 | 0.9346 | 0.1165 | 0.8414 | 30.9433 | -38.5648 | 55.3686 | 12 | 1.5921 | 0.2886 | 0.3999 | 3.2776 | -1.0206 | 1.2798 | 0.1043 | 0.4701 | -0.2187 | 0.2284 | -0.2953 | -0.3215 | -0.1179 | -0.2097 | 0.1587 | 0.6832 | 0.1891 | -0.0029 | 0.8421 | 0.0335 | 0.7685 | 19.5346 | -34.0718 | 47.3257 | 13 | 4.4012 | -1.6728 | -2.1749 | 5.153 | -1.4652 | 5.5115 | -0.4505 | -0.3014 | -1.2734 | 1.1247 | -0.1137 | 0.2261 | -0.2287 | -0.5892 | 0.5708 | 0.8228 | 0.1547 | 0.0147 | 0.9204 | 0.0809 | 0.9572 | 3.166 | -33.9711 | 54.0527 | 14 | 4.8675 | 2.3627 | 0.4805 | 3.1526 | 0.2426 | 2.612 | -0.2192 | 0.5882 | 0.5357 | -1.1831 | -0.0174 | -0.0995 | -0.5954 | -0.2447 | 0.2586 | 1.3936 | 0.419 | 0.2108 | 1.1155 | 0.0402 | 0.9049 | 19.5353 | -16.1295 | 16.3015 | 15 | 1.4209 | -2.1368 | 0.2171 | 3.2618 | 0.2065 | 2.2744 | -0.218 | 0.5894 | 0.5788 | -0.1827 | -0.0076 | -1.053 | -0.4529 | 0.7102 | 0.1306 | 0.7901 | -0.1531 | 0.261 | 1.1891 | 0.0669 | 1.5716 | 53.185 | -19.9352 | 31.7052 | 16 | 3.7213 | 1.4136 | -1.4918 | 2.6399 | 0.8933 | 2.2493 | 0.6312 | -0.0414 | 0.4494 | -0.1588 | -0.1443 | -0.3619 | -0.3382 | -0.0776 | -0.4122 | 0.8068 | 0.1593 | 0.0029 | 0.7214 | 0.1031 | 1.2153 | 44.7974 | -21.618 | 39.7461 | 17 | 2.476 | 0.8576 | 0.381 | 1.7622 | 0.8449 | 2.2729 | 0.4786 | 0.7918 | -0.2156 | -0.6802 | -0.1689 | -0.8765 | -0.5213 | 0.582 | -0.3716 | 0.943 | 0.3475 | 0.1527 | 1.0521 | 0.2531 | 1.1614 | 42.3352 | -34.4973 | 26.4975 | 18 | 0.5703 | 0.551 | 0.3524 | 0.9001 | -0.6062 | 2.1189 | -0.2015 | 1.3461 | 0.0916 | -0.4891 | -0.4118 | -0.5335 | -0.1807 | 0.9841 | 0.7449 | 1.0053 | 0.4287 | 0.1066 | 1.3096 | 0.1317 | 1.2026 | 43.8054 | -26.8618 | 25.116 | 19 | 0.8916 | -0.6219 | 1.2659 | 1.542 | 0.2637 | 0.8593 | 0.1888 | 0.1886 | 0.4052 | -0.0988 | -0.251 | -0.6364 | -0.0839 | 0.2913 | 0.1205 | 0.8568 | 0.1323 | 0.1497 | 0.8725 | 0.1109 | 1.1901 | 38.5014 | -17.105 | 39.5446 | 20 | 2.7036 | -1.4958 | 0.7961 | 6.5936 | 1.0837 | 6.1553 | -0.3649 | -0.25 | 0.0519 | 0.3372 | 0.0414 | 1.454 | 0.428 | -0.2583 | 0.4202 | 0.6595 | 0.0108 | -0.0269 | 0.7325 | 0.0293 | 0.9835 | -3.337 | -17.9285 | 41.3598 | 21 | 1.7931 | -0.8252 | 1.1395 | 3.3762 | -0.2049 | 5.8819 | -0.2422 | -0.4662 | 0.1321 | 0.6506 | -0.0602 | -0.4491 | -0.5657 | -0.39 | 0.2622 | 1.1077 | 0.266 | -0.1698 | 0.8858 | -0.0539 | 0.7468 | 5.6226 | 11.5576 | 62.0179 | 22 | 2.2733 | -0.0268 | 1.8907 | 2.6512 | 1.4846 | 2.8848 | 0.1064 | -0.0082 | -0.6301 | -0.0559 | -0.7229 | 1.1997 | 0.4641 | -0.5287 | 0.6127 | 1.0228 | 0.2401 | 0.1064 | 0.7559 | -0.0614 | 0.9033 | -6.0017 | 7.562 | 48.9665 | 23 | 0.2987 | 0.8803 | 0.1022 | 2.6287 | 0.9836 | 1.3382 | 0.5518 | 0.4304 | 0.233 | 0.0041 | -0.7012 | 0.9763 | -0.0872 | -0.1323 | 0.2681 | 0.9363 | 0.2499 | 0.0893 | 0.9877 | -0.0731 | 0.8752 | -9.2131 | 8.5433 | 53.661 | 24 | 2.4426 | 0.3445 | -0.3004 | 1.7713 | 0.9624 | 1.091 | -0.5387 | -0.0883 | 0.0732 | 0.6075 | -0.2112 | 0.536 | -0.4492 | -0.283 | 0.6445 | 0.9251 | 0.305 | 0.0335 | 0.7909 | 0.0101 | 0.7519 | 4.8113 | 5.7845 | 49.6681 | 25 | 2.0043 | -1.6794 | -1.1604 | 4.2651 | -1.0659 | 3.0222 | -0.9972 | 0.0502 | -0.3293 | 1.1661 | -0.8407 | -0.6706 | -1.5202 | -0.5602 | 1.6942 | 1.0029 | 0.2489 | -0.1025 | 0.7878 | 0.0019 | 0.8468 | 17.4652 | 3.2776 | 61.8382 | 26 | 4.8959 | 1.3319 | 0.7079 | 4.584 | -0.0065 | 1.7161 | 0.3125 | 0.2432 | -0.2546 | -1.009 | -0.2526 | -0.2178 | 0.2132 | 0.3949 | -0.0128 | 1.3046 | 0.4599 | 0.2571 | 1.1642 | 0.1159 | 0.803 | 17.5605 | -4.1661 | 17.4117 | 27 | 2.8616 | -0.0558 | 1.6005 | 5.3274 | -0.959 | 3.6516 | -0.5323 | 0.7351 | -0.3901 | -1.5281 | 0.8053 | 2.0145 | -0.0415 | -0.0595 | -0.4061 | 1.1185 | 0.091 | -0.306 | 0.9127 | -0.0437 | 1.8009 | -19.3801 | -2.7141 | 18.9573 | 28 | 3.0132 | 0.6063 | -0.0144 | 3.0058 | -0.02 | 3.2643 | 0.35 | 0.365 | -0.26 | -0.4603 | -0.2114 | 1.0701 | 0.3842 | -0.4502 | -0.1391 | 0.9082 | 0.2075 | -0.2806 | 0.9243 | -0.1434 | 1.3984 | -14.9732 | -3.2835 | 30.2549 | 29 | 2.433 | 1.2171 | -0.1265 | 1.9403 | -0.6081 | 1.221 | 0.2142 | 0.3983 | 0.2081 | -1.3202 | -0.0446 | 1.2278 | 0.6401 | 0.294 | -0.1245 | 0.9773 | 0.3215 | -0.2814 | 1.0411 | -0.0494 | 1.0318 | -9.2207 | 10.3697 | 21.4273 | 30 | 3.4063 | 1.5706 | 2.356 | 1.9569 | -0.7978 | 4.6971 | -0.3346 | 0.752 | 0.476 | 0.414 | -0.1794 | 1.9285 | -0.7962 | 0.8786 | 0.2867 | 0.6642 | 0.3256 | -0.0422 | 0.934 | 0.1476 | 1.0905 | -5.1847 | 7.4027 | 24.3325 | 31 | 0.8746 | 0.5104 | -1.3562 | 1.5954 | 0.1555 | 1.7269 | -0.0067 | 0.5188 | -0.4832 | -0.1152 | -0.1651 | 0.7637 | 0.3151 | -0.385 | 0.0423 | 1.034 | 0.1412 | -0.2034 | 0.9804 | -0.1726 | 1.2902 | -8.7813 | -10.1397 | 31.2414 | 32 | 5.9331 | 0.2886 | -1.3974 | 6.5647 | -2.1114 | 7.2053 | -0.0012 | -0.1075 | 0.2353 | 0.9245 | -0.0821 | -0.7752 | -1.1746 | -0.1835 | -0.0272 | 0.7757 | 0.0889 | -0.1651 | 0.6791 | -0.0586 | 0.6893 | 23.2881 | -0.3684 | 51.0823 | 33 | 2.8747 | 0.5388 | -0.2658 | 4.6009 | 0.2362 | 2.3234 | 0.3839 | 0.6812 | 0.4478 | -0.4476 | -0.0838 | -0.5572 | -0.4757 | 0.2202 | -0.2427 | 1.1286 | 0.3901 | 0.3174 | 1.0892 | 0.2681 | 1.012 | 18.7168 | 20.288 | 19.9202 | 34 | 2.9667 | 0.5609 | -0.2134 | 2.1164 | -0.1161 | 2.1576 | -0.1103 | 0.7518 | -0.3829 | 0.5359 | -0.2449 | -0.7662 | -0.6793 | 0.4876 | 0.322 | 0.8883 | 0.255 | 0.0816 | 0.9758 | 0.2636 | 0.9191 | 14.4563 | 14.8806 | 34.9966 | 35 | 1.4039 | 0.6035 | -1.1601 | 1.9204 | -0.7289 | 3.8234 | 0.184 | -0.0152 | 0.3419 | 0.5387 | -0.2018 | -0.4275 | -0.9094 | -0.0342 | 0.0827 | 0.7862 | 0.1745 | 0.0155 | 0.8363 | 0.1406 | 0.8914 | 10.9098 | 24.1501 | 38.0753 | 36 | 0.2742 | -0.1288 | 0.3003 | 0.2384 | -0.0112 | 0.6435 | -0.2994 | 0.1112 | 0.0326 | 1.2009 | 0.6474 | 0.1733 | -0.7495 | 0.0524 | -0.4569 | 1.2088 | 0.2126 | -0.0291 | 0.8666 | 0.2195 | 1.1435 | 17.2329 | 24.3479 | 35.2257 | 37 | 2.2057 | 0.536 | -0.3775 | 3.8858 | -0.5887 | 1.8798 | 0.6461 | 0.373 | -0.1038 | -0.0786 | -0.6295 | -0.4434 | -0.663 | -0.2987 | 0.0272 | 0.9488 | 0.2151 | 0.0433 | 0.9003 | 0.0445 | 0.8931 | 13.7702 | 11.8402 | 29.6465 | 38 | 3.5802 | 0.6896 | -0.6376 | 1.1196 | -1.0459 | 3.0932 | 0.0762 | 0.7323 | -0.414 | -1.1603 | -0.6702 | -1.1955 | -0.3877 | -0.0354 | 0.5403 | 1.3777 | 0.4113 | 0.4527 | 1.0561 | 0.2477 | 1.2143 | 23.8166 | 7.5438 | 15.1867 |
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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 -3 through 26 ) | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 27 through 106 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 107 through 118 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 119 through 147 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 148 through 164 )6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 165 through 219 )7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid -3 through 25 ) | 8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 26 through 35 )9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 36 through 95 )10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 96 through 140 )11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 141 through 157 )12 | X-RAY DIFFRACTION | 12 | chain 'B' and (resid 158 through 192 )13 | X-RAY DIFFRACTION | 13 | chain 'B' and (resid 193 through 219 )14 | X-RAY DIFFRACTION | 14 | chain 'C' and (resid -3 through 26 ) | 15 | X-RAY DIFFRACTION | 15 | chain 'C' and (resid 27 through 50 )16 | X-RAY DIFFRACTION | 16 | chain 'C' and (resid 51 through 121 )17 | X-RAY DIFFRACTION | 17 | chain 'C' and (resid 122 through 144 )18 | X-RAY DIFFRACTION | 18 | chain 'C' and (resid 145 through 157 )19 | X-RAY DIFFRACTION | 19 | chain 'C' | | | | | | | | | | | | | | | |
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