ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.9_1692精密化 | XDS | | データ削減 | XSCALE | | データスケーリング | PHASER | | 位相決定 | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 5HNO 解像度: 2.2→46.739 Å / SU ML: 0.23 / 交差検証法: FREE R-VALUE / σ(F): 1.35 / 位相誤差: 22.16 / 詳細: TLS employed. Hydrogen atoms in riding positions
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2189 | 1381 | 5 % | Random |
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Rwork | 0.1928 | - | - | - |
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obs | 0.1941 | 27604 | 99.75 % | - |
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溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.11 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.2→46.739 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2505 | 0 | 1 | 201 | 2707 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
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X-RAY DIFFRACTION | f_bond_d0.004 | 2547 | X-RAY DIFFRACTION | f_angle_d0.889 | 3427 | X-RAY DIFFRACTION | f_dihedral_angle_d14.315 | 969 | X-RAY DIFFRACTION | f_chiral_restr0.032 | 393 | X-RAY DIFFRACTION | f_plane_restr0.003 | 439 | | | | | |
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LS精密化 シェル | 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Refine-ID | % reflection obs (%) |
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2.2-2.2786 | 0.337 | 136 | 0.2931 | 2575 | X-RAY DIFFRACTION | 100 | 2.2786-2.3699 | 0.2582 | 136 | 0.2549 | 2584 | X-RAY DIFFRACTION | 100 | 2.3699-2.4777 | 0.2608 | 135 | 0.2335 | 2575 | X-RAY DIFFRACTION | 100 | 2.4777-2.6083 | 0.2572 | 137 | 0.2138 | 2586 | X-RAY DIFFRACTION | 100 | 2.6083-2.7717 | 0.2432 | 136 | 0.2193 | 2587 | X-RAY DIFFRACTION | 100 | 2.7717-2.9857 | 0.2591 | 137 | 0.2239 | 2612 | X-RAY DIFFRACTION | 100 | 2.9857-3.2861 | 0.2497 | 137 | 0.2023 | 2592 | X-RAY DIFFRACTION | 100 | 3.2861-3.7614 | 0.2016 | 139 | 0.1865 | 2644 | X-RAY DIFFRACTION | 100 | 3.7614-4.7383 | 0.1758 | 140 | 0.134 | 2672 | X-RAY DIFFRACTION | 100 | 4.7383-46.749 | 0.161 | 148 | 0.1625 | 2796 | X-RAY DIFFRACTION | 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 | 1.7885 | 0.6671 | -1.4215 | 0.9287 | 0.0121 | 2.3298 | -0.3919 | 1.1806 | 0.3564 | -1.2706 | 0.101 | 0.4619 | -0.3127 | -0.6682 | -0.1911 | 0.777 | -0.1495 | -0.037 | 0.633 | 0.1796 | 0.0668 | 21.0418 | -20.9969 | -26.1758 | 2 | 0.9988 | -0.3363 | 0.2041 | 3.9601 | -3.9885 | 4.4033 | -0.3041 | 0.3207 | 0.6707 | -0.3257 | 0.0885 | 0.6921 | -0.5344 | -0.6663 | -0.1591 | 0.2325 | 0.0178 | -0.1504 | 0.2911 | 0.0272 | 0.3956 | 7.2495 | -19.0089 | -8.0335 | 3 | 2.9049 | 0.6543 | -0.5508 | 2.1093 | -0.0165 | 2.7834 | -0.2318 | 0.4098 | 0.1646 | -0.5209 | 0.1109 | -0.0508 | 0.1634 | -0.118 | 0.1106 | 0.2229 | -0.0423 | 0.0078 | 0.173 | 0.0312 | 0.1358 | 23.1706 | -22.8419 | -12.2318 | 4 | 3.2001 | -0.6727 | -1.9675 | 3.411 | 1.6212 | 4.4258 | -0.1045 | 0.5309 | 0.3161 | -0.6689 | -0.0305 | -0.14 | -0.1068 | -0.1282 | 0.0092 | 0.3243 | -0.0386 | -0.0159 | 0.2795 | 0.1269 | 0.2425 | 25.0701 | -17.6035 | -17.0324 | 5 | 4.9947 | 0.6561 | -1.6516 | 2.6518 | 1.6901 | 4.0903 | 0.2006 | -0.7512 | 0.6367 | 0.2356 | -0.1776 | 0.6615 | -0.3388 | -0.4807 | -0.0521 | 0.1712 | 0.0152 | 0.0122 | 0.3188 | -0.1553 | 0.5117 | 19.1682 | -7.0754 | 8.4689 | 6 | 1.6216 | -0.0577 | 0.1841 | 3.9664 | 1.5178 | 3.0957 | 0.0055 | -0.4514 | 0.4452 | 0.2866 | -0.1251 | 0.0735 | -0.5146 | 0.3511 | -0.0016 | 0.4037 | -0.1033 | -0.0397 | 0.387 | -0.2102 | 0.4001 | 36.7057 | 7.1093 | 19.2637 | 7 | 4.8528 | 0.5973 | 1.2853 | 4.3524 | 1.8322 | 7.0701 | 0.021 | -0.9475 | -0.1823 | 0.7975 | -0.0441 | -0.0062 | 0.0106 | 0.0967 | 0.0403 | 0.2852 | 0.0179 | 0.0227 | 0.2836 | -0.0319 | 0.1723 | 35.6653 | -14.5948 | 15.4449 | 8 | 1.1691 | -0.3073 | 0.4236 | 2.6758 | 1.48 | 2.8637 | -0.0136 | -0.5304 | 0.5225 | 0.2329 | -0.2452 | 0.5243 | -0.4224 | -0.3561 | 0.0361 | 0.2865 | -0.0014 | 0.073 | 0.3536 | -0.231 | 0.4674 | 25.5463 | 1.1603 | 16.0916 | 9 | 0.3198 | -0.1724 | 0.1817 | 4.5641 | 3.2217 | 4.1508 | 0.0542 | -0.618 | 0.2159 | 0.6007 | -0.1352 | 0.5298 | 0.0415 | 0.1936 | 0.1857 | 0.2557 | -0.0412 | 0.1208 | 0.3722 | -0.1503 | 0.2904 | 27.7064 | -6.8587 | 16.864 | 10 | 0.6798 | 0.5061 | 0.0281 | 2.7743 | 0.562 | 2.87 | -0.0581 | -0.1055 | 0.5473 | -0.0688 | -0.322 | 0.6924 | -0.9675 | -0.1512 | -0.0526 | 0.4172 | 0.0671 | -0.082 | 0.2246 | -0.1743 | 0.5442 | 28.4474 | 6.3831 | 11.8137 | 11 | 3.0932 | 1.7572 | 1.4193 | 4.3612 | 2.1518 | 3.6771 | -0.0329 | -0.0581 | -0.0814 | -0.0715 | -0.0044 | -0.0025 | 0.0645 | 0.0674 | 0.0002 | 0.0646 | 0.0254 | 0.033 | 0.1374 | 0.0123 | 0.1663 | 31.586 | -18.3895 | 1.5435 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | ( CHAIN A AND RESID 276:311 )A276 - 311 | 2 | X-RAY DIFFRACTION | 2 | ( CHAIN A AND RESID 312:322 )A312 - 322 | 3 | X-RAY DIFFRACTION | 3 | ( CHAIN A AND RESID 323:401 )A323 - 401 | 4 | X-RAY DIFFRACTION | 4 | ( CHAIN A AND RESID 402:422 )A402 - 422 | 5 | X-RAY DIFFRACTION | 5 | ( CHAIN A AND RESID 423:438 )A423 - 438 | 6 | X-RAY DIFFRACTION | 6 | ( CHAIN B AND RESID 275:312 )B275 - 312 | 7 | X-RAY DIFFRACTION | 7 | ( CHAIN B AND RESID 313:328 )B313 - 328 | 8 | X-RAY DIFFRACTION | 8 | ( CHAIN B AND RESID 329:375 )B329 - 375 | 9 | X-RAY DIFFRACTION | 9 | ( CHAIN B AND RESID 376:390 )B376 - 390 | 10 | X-RAY DIFFRACTION | 10 | ( CHAIN B AND RESID 391:414 )B391 - 414 | 11 | X-RAY DIFFRACTION | 11 | ( CHAIN B AND RESID 415:440 )B415 - 440 | | | | | | | | | | | | | | | | | | | | | | |
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