ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.2.0005精密化 | MAR345 | | データ収集 | XDS | | データスケーリング | EPMR | | 位相決定 | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 1.41→62 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.962 / SU B: 1.971 / SU ML: 0.038 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R: 0.051 / ESU R Free: 0.055 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.178 | 2384 | 2 % | RANDOM |
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Rwork | 0.149 | - | - | - |
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obs | 0.149 | 116780 | 100 % | - |
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all | - | 119166 | - | - |
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溶媒の処理 | イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.2 Å / 溶媒モデル: MASK |
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原子変位パラメータ | Biso mean: 16.44 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.8 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0.8 Å2 | 0 Å2 |
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3- | - | - | -1.61 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.41→62 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4549 | 0 | 85 | 800 | 5434 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
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X-RAY DIFFRACTION | r_bond_refined_d0.015 | 0.022 | 4766 | X-RAY DIFFRACTION | r_bond_other_d0.003 | 0.02 | 4142 | X-RAY DIFFRACTION | r_angle_refined_deg1.605 | 1.969 | 6467 | X-RAY DIFFRACTION | r_angle_other_deg0.86 | 3.002 | 9610 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.917 | 5 | 576 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg37.999 | 24.489 | 225 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg12.26 | 15 | 760 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg16.406 | 15 | 27 | X-RAY DIFFRACTION | r_chiral_restr0.102 | 0.2 | 701 | X-RAY DIFFRACTION | r_gen_planes_refined0.008 | 0.02 | 5278 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 941 | X-RAY DIFFRACTION | r_nbd_refined0.213 | 0.2 | 957 | X-RAY DIFFRACTION | r_nbd_other0.19 | 0.2 | 4328 | X-RAY DIFFRACTION | r_nbtor_refined0.18 | 0.2 | 2364 | X-RAY DIFFRACTION | r_nbtor_other0.09 | 0.2 | 2659 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.136 | 0.2 | 555 | X-RAY DIFFRACTION | r_xyhbond_nbd_other | | | X-RAY DIFFRACTION | r_metal_ion_refined | | | X-RAY DIFFRACTION | r_metal_ion_other | | | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.206 | 0.2 | 24 | X-RAY DIFFRACTION | r_symmetry_vdw_other0.182 | 0.2 | 131 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.14 | 0.2 | 58 | X-RAY DIFFRACTION | r_symmetry_hbond_other | | | X-RAY DIFFRACTION | r_symmetry_metal_ion_refined | | | X-RAY DIFFRACTION | r_symmetry_metal_ion_other | | | X-RAY DIFFRACTION | r_mcbond_it1.212 | 1.5 | 3697 | X-RAY DIFFRACTION | r_mcbond_other0.272 | 1.5 | 1157 | X-RAY DIFFRACTION | r_mcangle_it1.458 | 2 | 4689 | X-RAY DIFFRACTION | r_scbond_it2.334 | 3 | 2186 | X-RAY DIFFRACTION | r_scangle_it3.24 | 4.5 | 1778 | X-RAY DIFFRACTION | r_rigid_bond_restr | | | X-RAY DIFFRACTION | r_sphericity_free | | | X-RAY DIFFRACTION | r_sphericity_bonded | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.41→1.45 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.369 | 138 | - |
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Rwork | 0.329 | 6735 | - |
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obs | - | - | 100 % |
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精密化 TLS | 手法: 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 | 1.0524 | 0.206 | -0.0965 | 0.8436 | 0.0087 | 0.4018 | 0.0683 | -0.1194 | 0.0302 | 0.1566 | -0.0191 | 0.0629 | 0.0122 | 0.0037 | -0.0492 | -0.1272 | -0.0111 | 0.0183 | -0.1571 | -0.0108 | 0.0095 | -2.354 | 17.646 | 42.502 | 2 | 0.3723 | -0.1987 | 0.0306 | 0.5806 | 0.0845 | 0.0707 | 0.0079 | 0.0493 | -0.0269 | 0.0134 | -0.034 | -0.0211 | 0.0441 | 0.0375 | 0.0261 | -0.1279 | -0.0038 | 0.0069 | -0.1496 | 0.0002 | 0.0338 | 4.737 | 2.834 | 25.372 | 3 | 0.2821 | 0.4068 | 0.1761 | 1.1018 | 0.3878 | 0.1447 | -0.0063 | -0.0085 | 0.0292 | -0.1 | -0.0335 | 0.0247 | -0.0111 | 0.0053 | 0.0398 | -0.1158 | -0.0041 | -0.0108 | -0.1235 | -0.0022 | 0.0376 | -17.391 | 10.533 | 5.209 | 4 | 0.303 | 0.0843 | 0.089 | 0.2669 | -0.0522 | 0.4005 | -0.007 | -0.0026 | 0.0056 | 0.002 | 0.0081 | 0.0108 | -0.0193 | 0.0328 | -0.001 | -0.1584 | -0.0019 | 0.0031 | -0.1674 | -0.012 | -0.002 | 7.24 | 19.21 | 25.242 | 5 | 0.7571 | -0.2695 | -0.2193 | 1.5839 | 0.6151 | 1.635 | 0.0011 | -0.0199 | 0.0816 | 0.1175 | 0.0345 | -0.0765 | -0.0741 | 0.125 | -0.0356 | -0.1613 | -0.0218 | -0.0101 | -0.1352 | -0.0225 | 0.0137 | 17.218 | 26.902 | 32.766 | 6 | 1.8055 | 1.0818 | -0.1556 | 2.8959 | -0.3644 | 1.2484 | -0.0787 | 0.0915 | -0.0065 | -0.091 | 0.0436 | -0.2113 | 0.0697 | 0.0721 | 0.0351 | -0.1747 | 0.0002 | -0.0169 | -0.1423 | -0.0087 | 0.0408 | 28.586 | 14.938 | 15.465 | 7 | 2.1357 | -0.2162 | -1.1836 | 0.3979 | 0.3638 | 1.453 | -0.0539 | -0.108 | -0.167 | 0.123 | 0.043 | -0.0294 | 0.1812 | 0.1137 | 0.0109 | -0.1314 | 0.0108 | -0.0174 | -0.1608 | -0.005 | 0.0172 | 13.933 | 7.798 | 34.551 | 8 | 2.9784 | 0.5685 | 0.6679 | 2.0708 | 1.1193 | 2.734 | 0.0563 | -0.3268 | -0.1416 | 0.3907 | 0.0154 | -0.0909 | 0.1367 | 0.2294 | -0.0717 | -0.0533 | -0.0069 | 0.0095 | -0.1139 | 0.0178 | 0.0057 | 0.029 | 12.345 | 50.021 | 9 | 1.3362 | -0.3277 | -0.5085 | 1.4627 | 0.5404 | 0.5639 | 0.0049 | -0.0885 | -0.0278 | 0.1449 | -0.0238 | 0.219 | 0.0297 | -0.028 | 0.0189 | -0.1343 | -0.0075 | 0.042 | -0.1398 | -0.0123 | 0.0557 | -14.289 | 23.105 | 39.519 | 10 | 0.9224 | 0.1465 | -0.3032 | 1.6368 | 0.6429 | 1.1896 | 0.0397 | 0.049 | 0.1478 | -0.1029 | -0.0442 | 0.2234 | -0.2284 | -0.1428 | 0.0045 | -0.1282 | 0.0315 | -0.003 | -0.1445 | -0.0126 | 0.0733 | -13.027 | 31.138 | 24.336 | 11 | 0.6754 | -0.6071 | -0.2755 | 0.974 | 0.3004 | 0.3387 | 0.0265 | 0.0503 | 0.0073 | -0.0037 | -0.0634 | 0.03 | -0.0135 | -0.0313 | 0.0369 | -0.1856 | 0.0019 | -0.0062 | -0.1841 | -0.0034 | -0.0253 | 9.013 | 18.314 | 12.36 | 12 | 2.3154 | -1.7715 | 0.0546 | 5.2098 | 0.019 | 0.7479 | -0.0629 | -0.0471 | 0.1096 | 0.2875 | 0.0999 | -0.4044 | 0.0955 | 0.0692 | -0.037 | -0.1236 | 0.0205 | -0.0388 | -0.1341 | -0.004 | 0.0579 | 36.987 | -4.577 | 14.341 | 13 | 1.025 | -0.5363 | 0.1388 | 3.2871 | -0.2991 | 1.0381 | -0.0557 | -0.0053 | -0.0225 | 0.037 | 0.0511 | 0.0022 | -0.0062 | -0.0167 | 0.0046 | -0.1749 | -0.0038 | 0.001 | -0.1584 | -0.0085 | -0.0108 | 18.107 | 16.16 | 16.593 | 14 | 1.0529 | -1.6874 | -0.5134 | 3.3452 | 0.9539 | 0.4023 | -0.0184 | -0.0169 | -0.1556 | 0.0547 | -0.0264 | 0.2596 | 0.0288 | 0.0032 | 0.0449 | -0.1678 | -0.003 | -0.0065 | -0.1672 | 0 | 0.0155 | 13.438 | 10.237 | 11.854 | 15 | 1.2923 | 0.5945 | -0.6803 | 1.5017 | -0.7647 | 1.0181 | 0.0255 | 0.0631 | 0.1106 | -0.0175 | 0.0529 | 0.2101 | 0.0174 | -0.1027 | -0.0784 | -0.1665 | 0.0037 | -0.015 | -0.1588 | -0.0162 | 0.0329 | -10.85 | 24.238 | 17.197 | 16 | 0.731 | -0.3723 | -0.2459 | 0.7776 | 0.4382 | 0.6807 | 0.0213 | 0.0142 | 0.023 | -0.0185 | -0.0424 | -0.0071 | -0.0034 | -0.0402 | 0.0211 | -0.1745 | 0.0026 | -0.0046 | -0.1744 | 0.0031 | -0.021 | 13.923 | 17.849 | 5.417 | 17 | 0.2448 | 0.2307 | 0.0036 | 1.0699 | 0.7332 | 1.2653 | 0.0079 | 0.0032 | 0.075 | -0.0035 | 0.0046 | 0.0881 | -0.0753 | 0.0017 | -0.0125 | -0.1647 | -0.0004 | 0.009 | -0.174 | -0.0147 | 0.0264 | -0.035 | 33.573 | 27.332 | 18 | 0.4951 | -0.0526 | -0.161 | 0.7385 | 0.3489 | 0.8986 | 0.0277 | -0.0737 | 0.0499 | 0.1356 | -0.0303 | 0.0377 | 0.0377 | 0.008 | 0.0025 | -0.1555 | -0.0144 | 0.0122 | -0.1727 | -0.0231 | 0.0052 | 3.068 | 28.398 | 37.71 | 19 | 2.6433 | -1.121 | -1.5326 | 0.7782 | 0.842 | 1.148 | -0.0023 | 0.0253 | -0.0848 | -0.0033 | -0.0122 | -0.0131 | 0.0494 | 0.0069 | 0.0145 | -0.1667 | -0.0018 | 0.0087 | -0.1788 | -0.0086 | 0.0006 | 1.211 | 15.837 | 27.906 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Label asym-ID | Auth seq-ID | Label seq-ID |
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1 | X-RAY DIFFRACTION | 1 | AA43 - 83 | 15 - 55 | 2 | X-RAY DIFFRACTION | 2 | AA84 - 116 | 56 - 88 | 3 | X-RAY DIFFRACTION | 3 | AA117 - 152 | 89 - 124 | 4 | X-RAY DIFFRACTION | 4 | AA153 - 181 | 125 - 153 | 5 | X-RAY DIFFRACTION | 5 | AA182 - 214 | 154 - 186 | 6 | X-RAY DIFFRACTION | 6 | AA215 - 239 | 187 - 211 | 7 | X-RAY DIFFRACTION | 7 | AA240 - 263 | 212 - 235 | 8 | X-RAY DIFFRACTION | 8 | AA264 - 280 | 236 - 252 | 9 | X-RAY DIFFRACTION | 9 | AA281 - 320 | 253 - 292 | 10 | X-RAY DIFFRACTION | 10 | AA321 - 352 | 293 - 324 | 11 | X-RAY DIFFRACTION | 11 | AA353 - 369 | 325 - 341 | 12 | X-RAY DIFFRACTION | 12 | AA370 - 429 | 342 - 401 | 13 | X-RAY DIFFRACTION | 13 | AA430 - 455 | 402 - 427 | 14 | X-RAY DIFFRACTION | 14 | AA456 - 480 | 428 - 452 | 15 | X-RAY DIFFRACTION | 15 | AA481 - 509 | 453 - 481 | 16 | X-RAY DIFFRACTION | 16 | AA510 - 543 | 482 - 515 | 17 | X-RAY DIFFRACTION | 17 | AA544 - 574 | 516 - 546 | 18 | X-RAY DIFFRACTION | 18 | AA575 - 619 | 547 - 591 | 19 | X-RAY DIFFRACTION | 19 | AC1625 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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