ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.17.1_3660精密化 | HKL-2000 | | データスケーリング | PHASER | | 位相決定 | PDB_EXTRACT | 3.25 | データ抽出 | HKL-2000 | | 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: 5BTP 解像度: 3.2→48.24 Å / SU ML: 0.42 / 交差検証法: THROUGHOUT / σ(F): 1.38 / 位相誤差: 26.69 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2487 | 991 | 10 % |
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Rwork | 0.206 | 8919 | - |
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obs | 0.2103 | 9910 | 99.96 % |
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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: 482.65 Å2 / Biso mean: 151.3555 Å2 / Biso min: 58.18 Å2 |
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精密化ステップ | サイクル: final / 解像度: 3.2→48.24 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 0 | 2583 | 37 | 2 | 2622 |
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Biso mean | - | - | 127.53 | 115.79 | - |
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残基数 | - | - | - | - | 121 |
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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_d0.001 | 2922 | X-RAY DIFFRACTION | f_angle_d0.317 | 4543 | X-RAY DIFFRACTION | f_dihedral_angle_d12.186 | 1441 | X-RAY DIFFRACTION | f_chiral_restr0.016 | 602 | X-RAY DIFFRACTION | f_plane_restr0.002 | 127 | | | | | |
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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: 7 / % reflection obs: 100 % 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all |
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3.2-3.37 | 0.3242 | 139 | 0.2892 | 1238 | 1377 | 3.37-3.58 | 0.2946 | 141 | 0.2437 | 1252 | 1393 | 3.58-3.85 | 0.2747 | 141 | 0.1978 | 1247 | 1388 | 3.86-4.24 | 0.2277 | 143 | 0.1755 | 1265 | 1408 | 4.24-4.85 | 0.224 | 139 | 0.1774 | 1264 | 1403 | 4.86-6.11 | 0.2147 | 140 | 0.1921 | 1295 | 1435 | 6.12-48.24 | 0.2599 | 148 | 0.217 | 1358 | 1506 |
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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 | 4.6752 | 5.0862 | -5.2817 | 5.3511 | -5.2937 | 5.9609 | 1.4628 | 0.2035 | 1.138 | 0.892 | 0.2823 | 0.1936 | -2.181 | 0.7425 | -1.7371 | 1.6226 | -0.3617 | 0.4432 | 1.6941 | -0.3594 | 1.3208 | -26.9173 | -3.5777 | -12.9072 | 2 | 3.2458 | -0.2639 | 0.2617 | 5.8252 | 0.8981 | 1.5777 | 0.0535 | 0.6435 | 0.0164 | -0.4612 | 0.7828 | -0.9124 | 0.299 | 0.3163 | -0.253 | 0.7417 | -0.1635 | 0.0217 | 0.8483 | -0.1588 | 0.7501 | -37.478 | -10.8812 | 0.5892 | 3 | 6.2973 | 1.5019 | -0.4751 | 6.3507 | -2.8954 | 6.1191 | -0.1279 | 1.117 | 0.0334 | -1.2799 | 1.4959 | -2.2444 | -0.3083 | 2.4584 | 0.2523 | 1.2354 | -0.2745 | 0.264 | 1.6432 | -0.7345 | 1.3482 | -25.2759 | -6.9917 | 4.0386 | 4 | 8.3536 | -6.8489 | -5.1743 | 6.3702 | 4.0198 | 6.1176 | -0.7866 | 2.1936 | -2.9218 | 4.7914 | 0.7554 | -0.168 | 8.9513 | -0.3738 | 0.6293 | 4.7562 | -1.2275 | -0.6022 | 2.7969 | 0.0796 | 1.7445 | -60.1609 | -2.0144 | -19.1099 | 5 | 6.288 | -2.2386 | 2.8596 | 4.1427 | -2.1134 | 9.9667 | -0.7748 | 0.9275 | 1.2495 | -0.107 | -0.0643 | 0.29 | -0.9602 | 0.6949 | 0.7722 | 1.3681 | -0.2957 | -0.152 | 0.8765 | 0.274 | 1.1204 | -49.3829 | 10.3219 | 3.2133 | 6 | 6.0967 | 2.6128 | 1.1526 | 5.4994 | 6.2441 | 7.7775 | 0.42 | -3.1568 | -3.1607 | 5.4339 | -0.9926 | 0.1615 | 0.585 | 0.04 | 0.827 | 2.6846 | -0.3552 | 0.1948 | 1.5129 | 0.257 | 1.4388 | -42.9685 | 22.9093 | 6.2412 | 7 | 5.7386 | -0.8505 | 4.5436 | 0.2308 | -0.8259 | 3.6147 | 0.5045 | -2.4156 | 3.782 | 1.5583 | 1.0654 | 1.7942 | -3.1954 | -3.6595 | -1.1275 | 2.6673 | 0.1123 | 0.593 | 1.8633 | -0.0791 | 1.8582 | -52.3914 | 24.45 | 6.5149 | 8 | 7.8663 | 2.716 | 0.2793 | 3.6017 | 1.6483 | 0.2648 | -0.008 | 0.724 | 0.6059 | -1.316 | 0.1951 | 0.682 | -1.2735 | -0.9101 | -0.0445 | 1.9484 | -0.0882 | -0.5694 | 1.6434 | 0.2936 | 1.3811 | -57.7135 | 8.0665 | -9.071 | 9 | 2.7634 | 3.2206 | -0.0959 | 5.7975 | 3.1677 | 4.7749 | -0.5453 | 0.6563 | 0.8453 | -1.7373 | 0.1311 | 3.1158 | -1.4374 | -2.3215 | 0.4471 | 1.6047 | 0.0122 | -0.1357 | 1.424 | 0.1646 | 1.7368 | -60.5164 | 11.4785 | 4.7269 |
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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 6 through 15 )A6 - 15 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 16 through 50 )A16 - 50 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 51 through 75 )A51 - 75 | 4 | X-RAY DIFFRACTION | 4 | chain 'B' and (resid 7 through 11 )B7 - 11 | 5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resid 12 through 26 )B12 - 26 | 6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 27 through 31 )B27 - 31 | 7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 32 through 36 )B32 - 36 | 8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 37 through 63 )B37 - 63 | 9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 64 through 75 )B64 - 75 | | | | | | | | | | | | | | | | | | |
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