ソフトウェア | 名称 | バージョン | 分類 |
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XSCALE | | データスケーリング | PHENIX | 1.9_1692精密化 | PDB_EXTRACT | 3.2 | データ抽出 | XDS | | データ削減 | PHASER | | 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: 1.849→44.35 Å / SU ML: 0.24 / 交差検証法: FREE R-VALUE / σ(F): 1.36 / 位相誤差: 31.11
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2405 | 1916 | 4.99 % |
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Rwork | 0.1952 | - | - |
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obs | 0.1975 | 38387 | 95.49 % |
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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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原子変位パラメータ | Biso max: 156.8 Å2 / Biso mean: 53.2997 Å2 / Biso min: 17.04 Å2 |
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精密化ステップ | サイクル: final / 解像度: 1.849→44.35 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3522 | 0 | 45 | 154 | 3721 |
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Biso mean | - | - | 107.06 | 46.02 | - |
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残基数 | - | - | - | - | 446 |
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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_d0.008 | 3722 | X-RAY DIFFRACTION | f_angle_d1.022 | 5037 | X-RAY DIFFRACTION | f_chiral_restr0.046 | 529 | X-RAY DIFFRACTION | f_plane_restr0.005 | 654 | X-RAY DIFFRACTION | f_dihedral_angle_d12.735 | 1328 | | | | | |
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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 | A1056 | X-RAY DIFFRACTION | 9.622 | TORSIONAL1 | 2 | B1056 | X-RAY DIFFRACTION | 9.622 | TORSIONAL2 | 1 | C917 | X-RAY DIFFRACTION | 9.622 | TORSIONAL2 | 2 | D917 | X-RAY DIFFRACTION | 9.622 | TORSIONAL | | | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / 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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1.8489-1.8951 | 0.3698 | 99 | 0.3937 | 1896 | 1995 | 70 | 1.8951-1.9464 | 0.3626 | 114 | 0.3469 | 2205 | 2319 | 82 | 1.9464-2.0036 | 0.3 | 130 | 0.296 | 2459 | 2589 | 91 | 2.0036-2.0683 | 0.3091 | 142 | 0.2716 | 2689 | 2831 | 99 | 2.0683-2.1422 | 0.2436 | 142 | 0.2503 | 2689 | 2831 | 99 | 2.1422-2.228 | 0.3051 | 143 | 0.2205 | 2714 | 2857 | 100 | 2.228-2.3294 | 0.2801 | 142 | 0.2096 | 2703 | 2845 | 100 | 2.3294-2.4522 | 0.2753 | 142 | 0.2136 | 2698 | 2840 | 100 | 2.4522-2.6058 | 0.2431 | 142 | 0.2089 | 2713 | 2855 | 99 | 2.6058-2.807 | 0.2709 | 142 | 0.2038 | 2709 | 2851 | 99 | 2.807-3.0894 | 0.2603 | 143 | 0.1944 | 2722 | 2865 | 100 | 3.0894-3.5363 | 0.2374 | 144 | 0.1763 | 2741 | 2885 | 100 | 3.5363-4.4547 | 0.1919 | 145 | 0.1494 | 2751 | 2896 | 100 | 4.4547-44.3628 | 0.1955 | 146 | 0.1604 | 2782 | 2928 | 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 | 4.4309 | 1.6523 | -0.8744 | 4.0863 | -2.0313 | 7.002 | -0.0889 | 1.1055 | 0.0056 | -0.3728 | -0.0891 | -0.5092 | -0.3007 | 0.8646 | 0.0893 | 0.4408 | -0.05 | 0.0364 | 0.6457 | 0.043 | 0.3215 | -0.2678 | 32.7941 | -31.4919 | 2 | 6.5404 | 1.0849 | -0.0725 | 3.877 | -1.7785 | 2.2611 | -0.3173 | 0.7603 | 0.0912 | -0.3413 | -0.0346 | -0.4471 | -0.3492 | 0.368 | 0.2816 | 0.5099 | -0.0481 | 0.0291 | 0.6754 | -0.0372 | 0.319 | 0.7431 | 2.9851 | -32.6512 | 3 | 3.6447 | 1.1147 | -0.1144 | 1.2926 | 0.1529 | 1.8654 | -0.0389 | 0.0508 | 0.0654 | -0.0799 | -0.0254 | 0.1305 | -0.0657 | -0.053 | 0.0599 | 0.2874 | 0.0121 | 0.0081 | 0.0835 | -0.0062 | 0.2749 | -14.3364 | 28.6783 | -8.2417 | 4 | 3.5301 | 0.7061 | 0.2977 | 2.1141 | -0.4206 | 1.5394 | -0.012 | 0.1516 | -0.1744 | -0.0689 | 0.122 | 0.0352 | 0.1 | -0.0162 | -0.0952 | 0.3015 | 0.0462 | 0.0136 | 0.1186 | -0.0258 | 0.2787 | -12.8517 | -0.7143 | -10.0424 |
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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 'C' and (resid 2 through 109 )C2 - 109 | 2 | X-RAY DIFFRACTION | 2 | chain 'D' and (resid 2 through 109 )D2 - 109 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 2 through 124 )A2 - 124 | 4 | X-RAY DIFFRACTION | 4 | chain 'B' and (resid 2 through 124 )B2 - 124 | | | | | | | | |
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