ソフトウェア | 名称 | バージョン | 分類 |
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PHASER | 2.5.6位相決定 | PHENIX | | 精密化 | PDB_EXTRACT | 3.15 | データ抽出 | XDS | | データ削減 | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 3ONU 解像度: 1.89→43.1 Å / SU ML: 0.2 / 交差検証法: NONE / σ(F): 1.36 / 位相誤差: 20.08 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1985 | 2736 | 5 % |
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Rwork | 0.1571 | 51957 | - |
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obs | 0.1592 | 54693 | 98.91 % |
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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: 83.04 Å2 / Biso mean: 28.3045 Å2 / Biso min: 10.06 Å2 |
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精密化ステップ | サイクル: final / 解像度: 1.89→43.1 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4735 | 0 | 58 | 540 | 5333 |
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Biso mean | - | - | 31.15 | 35.81 | - |
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残基数 | - | - | - | - | 620 |
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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_d0.007 | 4960 | X-RAY DIFFRACTION | f_angle_d1.062 | 6788 | X-RAY DIFFRACTION | f_chiral_restr0.047 | 768 | X-RAY DIFFRACTION | f_plane_restr0.006 | 892 | X-RAY DIFFRACTION | f_dihedral_angle_d11.681 | 1751 | | | | | |
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Refine LS restraints NCS | Ens-ID | Dom-ID | Auth asym-ID | 数 | Refine-ID | Rms | タイプ |
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1 | 1 | A2794 | X-RAY DIFFRACTION | 5.999 | TORSIONAL1 | 2 | B2794 | X-RAY DIFFRACTION | 5.999 | TORSIONAL | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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1.8853-1.9178 | 0.3157 | 125 | 0.2599 | 2371 | 2496 | 91 | 1.9178-1.9527 | 0.3078 | 136 | 0.2332 | 2591 | 2727 | 99 | 1.9527-1.9903 | 0.3106 | 135 | 0.2288 | 2568 | 2703 | 99 | 1.9903-2.0309 | 0.2478 | 137 | 0.2055 | 2593 | 2730 | 100 | 2.0309-2.075 | 0.2188 | 137 | 0.1938 | 2609 | 2746 | 99 | 2.075-2.1233 | 0.2132 | 137 | 0.182 | 2609 | 2746 | 99 | 2.1233-2.1764 | 0.2447 | 137 | 0.1791 | 2602 | 2739 | 99 | 2.1764-2.2352 | 0.237 | 136 | 0.1773 | 2579 | 2715 | 99 | 2.2352-2.301 | 0.1977 | 137 | 0.1682 | 2599 | 2736 | 100 | 2.301-2.3753 | 0.2216 | 139 | 0.1577 | 2641 | 2780 | 100 | 2.3753-2.4602 | 0.2179 | 138 | 0.1596 | 2617 | 2755 | 100 | 2.4602-2.5587 | 0.1945 | 136 | 0.1597 | 2596 | 2732 | 99 | 2.5587-2.6751 | 0.2094 | 138 | 0.1601 | 2616 | 2754 | 99 | 2.6751-2.8161 | 0.2216 | 138 | 0.1611 | 2620 | 2758 | 100 | 2.8161-2.9925 | 0.2107 | 138 | 0.1619 | 2619 | 2757 | 99 | 2.9925-3.2235 | 0.2108 | 137 | 0.1598 | 2606 | 2743 | 99 | 3.2235-3.5477 | 0.1829 | 137 | 0.1446 | 2605 | 2742 | 99 | 3.5477-4.0608 | 0.1762 | 139 | 0.1361 | 2633 | 2772 | 99 | 4.0608-5.1148 | 0.1363 | 138 | 0.1104 | 2622 | 2760 | 99 | 5.1148-43.2058 | 0.1493 | 141 | 0.141 | 2661 | 2802 | 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 | 0.6686 | -0.1134 | -0.2518 | 1.789 | 0.7059 | 2.3448 | -0.0011 | 0.0959 | 0.0231 | -0.18 | 0.0121 | -0.026 | -0.0798 | 0.0308 | -0.0069 | 0.1518 | -0.0146 | -0.0054 | 0.1524 | 0.0054 | 0.1345 | 11.0006 | 4.9783 | 6.7401 | 2 | 1.0771 | 0.2945 | 0.1583 | 1.6822 | -0.8835 | 3.4203 | 0.0094 | -0.0783 | 0.101 | 0.1586 | 0.0424 | 0.023 | -0.3151 | -0.1257 | -0.0468 | 0.1889 | 0.0245 | -0.0051 | 0.1244 | -0.0118 | 0.156 | 3.5123 | 14.185 | 23.3511 | 3 | 0.5577 | -0.0972 | -0.1113 | 1.3403 | -0.331 | 1.385 | -0.0705 | 0.1555 | 0.0686 | -0.2415 | 0.1143 | 0.157 | -0.0894 | -0.1305 | -0.0333 | 0.159 | -0.0214 | -0.0306 | 0.1817 | 0.0122 | 0.1369 | 0.9252 | 6.8438 | 6.4965 | 4 | 2.4483 | 0.7377 | -0.2162 | 1.1144 | -0.0879 | 2.9662 | -0.0524 | 0.2163 | -0.1922 | -0.2593 | 0.0888 | -0.1492 | 0.1464 | 0.2901 | -0.0429 | 0.2464 | 0.0026 | 0.0401 | 0.2139 | -0.0307 | 0.1475 | 15.8427 | -2.436 | -6.061 | 5 | 2.1231 | 0.7688 | 0.0299 | 1.8454 | -0.0797 | 0.815 | 0.0456 | -0.0098 | -0.1773 | 0.018 | -0.004 | -0.196 | 0.1044 | 0.0601 | -0.0247 | 0.1332 | 0.0128 | -0.0153 | 0.1147 | 0.0016 | 0.1333 | 18.2462 | -8.6844 | 22.4891 | 6 | 2.9053 | -0.9489 | 0.6982 | 1.4939 | -0.4136 | 1.3718 | 0.0019 | -0.1128 | -0.2292 | 0.0735 | 0.0314 | 0.072 | 0.0912 | -0.0525 | -0.0485 | 0.1477 | -0.0298 | -0.0045 | 0.1025 | 0.0233 | 0.132 | 8.1572 | -12.0549 | 28.07 | 7 | 2.1452 | 0.0132 | -0.2108 | 1.355 | 0.3822 | 0.9202 | 0.021 | 0.1063 | -0.016 | -0.1283 | 0.0736 | -0.5021 | -0.1186 | 0.233 | -0.0933 | 0.1481 | -0.0199 | 0.0161 | 0.2103 | -0.0181 | 0.3025 | 33.9674 | 0.6286 | 22.6095 |
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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 225 through 294 )A0 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 295 through 390 )A0 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 391 through 455 )A0 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 456 through 538 )A0 | 5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resid 224 through 318 )B0 | 6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 319 through 426 )B0 | 7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 427 through 538 )B0 | | | | | | | | | | | | | | |
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