ソフトウェア | 名称 | バージョン | 分類 |
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XDS | | データ削減 | XSCALE | | データスケーリング | MOLREP | | 位相決定 | PHENIX | 1.17.1-3660 | 精密化 | PDB_EXTRACT | 3.27 | データ抽出 |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 5hi6 解像度: 1.8→37.66 Å / SU ML: 0.2 / 交差検証法: THROUGHOUT / σ(F): 1.34 / 位相誤差: 17.88 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1867 | 1998 | 8.86 % |
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Rwork | 0.1571 | 20546 | - |
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obs | 0.1597 | 22544 | 99.57 % |
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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 / 溶媒モデル: FLAT BULK SOLVENT MODEL |
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原子変位パラメータ | Biso max: 101.16 Å2 / Biso mean: 30.5632 Å2 / Biso min: 12.63 Å2 |
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精密化ステップ | サイクル: final / 解像度: 1.8→37.66 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1279 | 0 | 9 | 263 | 1551 |
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Biso mean | - | - | 38.98 | 41.67 | - |
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残基数 | - | - | - | - | 164 |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 14 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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1.8-1.84 | 0.2816 | 138 | 0.2405 | 1432 | 1570 | 99 | 1.84-1.89 | 0.2417 | 142 | 0.2062 | 1456 | 1598 | 99 | 1.89-1.95 | 0.2371 | 138 | 0.1764 | 1429 | 1567 | 99 | 1.95-2.01 | 0.1776 | 144 | 0.1735 | 1429 | 1573 | 99 | 2.01-2.09 | 0.2089 | 136 | 0.1747 | 1462 | 1598 | 99 | 2.09-2.17 | 0.2184 | 127 | 0.1605 | 1457 | 1584 | 100 | 2.17-2.27 | 0.1871 | 139 | 0.1629 | 1460 | 1599 | 100 | 2.27-2.39 | 0.2014 | 145 | 0.165 | 1443 | 1588 | 100 | 2.39-2.54 | 0.2161 | 148 | 0.1646 | 1465 | 1613 | 100 | 2.54-2.73 | 0.1964 | 154 | 0.1709 | 1457 | 1611 | 100 | 2.73-3.01 | 0.1964 | 158 | 0.1598 | 1459 | 1617 | 100 | 3.01-3.44 | 0.1632 | 149 | 0.1518 | 1484 | 1633 | 100 | 3.44-4.34 | 0.168 | 130 | 0.1263 | 1528 | 1658 | 100 | 4.34-37.66 | 0.1659 | 150 | 0.1553 | 1585 | 1735 | 99 |
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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 | 4.9892 | -4.2826 | -2.5975 | 3.5449 | 2.0021 | 6.4249 | 0.0045 | 0.187 | -0.2091 | -0.3464 | -0.0358 | -0.2402 | 0.1453 | 0.154 | 0.1561 | 0.2148 | -0.0574 | 0.039 | 0.1726 | -0.0085 | 0.2169 | 11.0564 | 6.5811 | 15.4247 | 2 | 3.8753 | 1.7279 | -0.7731 | 4.3045 | -1.5841 | 2.4573 | -0.0459 | -0.0962 | 0.1189 | -0.1989 | -0.1492 | -0.1225 | -0.2369 | 0.1275 | 0.2855 | 0.2952 | 0.011 | 0.0003 | 0.1676 | -0.0118 | 0.2478 | 7.9278 | 21.5518 | 23.471 | 3 | 8.3379 | -6.3185 | -6.9033 | 5.3489 | 6.338 | 8.2385 | -0.3935 | -0.5186 | -0.3104 | 0.5912 | 0.0582 | 0.1827 | 0.2923 | 0.2309 | 0.2889 | 0.2373 | -0.0203 | 0.0085 | 0.1919 | 0.0701 | 0.2136 | 10.0988 | 6.1138 | 28.0565 | 4 | 6.5461 | -2.215 | 1.2088 | 3.1998 | 3.938 | 8.1456 | -0.2421 | 0.1923 | 0.5457 | 0.2067 | 0.2557 | -0.7724 | -0.4979 | 0.385 | 0.0491 | 0.2492 | -0.0373 | -0.0083 | 0.2276 | 0.049 | 0.2448 | 21.6868 | 14.4024 | 20.928 | 5 | 4.8011 | -0.5554 | -0.566 | 2.5113 | 2.1961 | 2.4191 | -0.0493 | -0.2334 | 0.0971 | 0.0707 | 0.1443 | -0.3687 | -0.3298 | 0.5285 | -0.0656 | 0.2304 | -0.0304 | 0.0102 | 0.2389 | 0.0019 | 0.2234 | 26.8107 | 10.3791 | 20.8168 | 6 | 6.7408 | -2.2794 | -1.608 | 2.8679 | -2.2421 | 5.3063 | -0.198 | 0.1566 | -0.3978 | -0.0577 | 0.0436 | 0.0233 | 0.5286 | 0.148 | 0.1555 | 0.1811 | -0.0284 | 0.0257 | 0.1566 | -0.0178 | 0.2191 | 20.4664 | 2.1529 | 14.2105 | 7 | 6.096 | 1.5565 | 2.4005 | 8.6254 | 5.2082 | 3.6713 | -0.2999 | 0.5554 | 0.2951 | -0.5467 | 0.2514 | -0.2519 | -0.5172 | 0.4876 | -0.0271 | 0.3012 | -0.049 | 0.0266 | 0.2576 | 0.0497 | 0.207 | 14.0769 | 13.0812 | 8.4651 | 8 | 2.9125 | 0.716 | -0.4814 | 6.2772 | 2.7147 | 4.4147 | -0.0496 | 0.0944 | 0.2374 | -0.1808 | 0.023 | 0.0717 | -0.3863 | -0.1056 | 0.028 | 0.1909 | 0.0042 | -0.0231 | 0.1382 | 0.037 | 0.1191 | 5.4528 | 17.1793 | 18.3183 | 9 | 5.9494 | 2.3365 | -0.9976 | 5.9105 | 3.5835 | 6.6436 | -0.0414 | 0.3873 | 0.3778 | -0.5245 | 0.1238 | 0.5024 | 0.2218 | -0.2645 | -0.0318 | 0.1307 | 0.0226 | -0.0494 | 0.1504 | 0.0171 | 0.2121 | -0.6367 | 9.768 | 13.4071 | 10 | 0.8828 | -0.7163 | -1.0901 | 6.9308 | 5.7259 | 4.531 | -0.0736 | -0.0672 | -0.0226 | 0.2506 | -0.1374 | 0.3359 | 0.2509 | -0.1148 | 0.2139 | 0.1932 | -0.0299 | 0.0203 | 0.1834 | -0.0118 | 0.1913 | 0.2707 | 11.875 | 24.4178 |
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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 0 through 9 )A0 - 9 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 10 through 25 )A10 - 25 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 26 through 39 )A26 - 39 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 40 through 51 )A40 - 51 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 52 through 79 )A52 - 79 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 80 through 100 )A80 - 100 | 7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 101 through 110 )A101 - 110 | 8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resid 111 through 129 )A111 - 129 | 9 | X-RAY DIFFRACTION | 9 | chain 'A' and (resid 130 through 145 )A130 - 145 | 10 | X-RAY DIFFRACTION | 10 | chain 'A' and (resid 146 through 163 )A146 - 163 | | | | | | | | | | | | | | | | | | | | |
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