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 | 1.8.4_1496精密化 | PDB_EXTRACT | 3.15 | 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 開始モデル: 5Y0N 解像度: 2.3→48.774 Å / 交差検証法: FREE R-VALUE / σ(F): 1.35 / 位相誤差: 26.09
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2182 | 2203 | 5.01 % |
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Rwork | 0.1783 | - | - |
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obs | 0.1802 | 43997 | 99.99 % |
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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: 237.58 Å2 / Biso mean: 75.89 Å2 / Biso min: 31.59 Å2 |
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精密化ステップ | サイクル: final / 解像度: 2.3→48.774 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 6610 | 0 | 0 | 57 | 6667 |
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Biso mean | - | - | - | 51.66 | - |
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残基数 | - | - | - | - | 828 |
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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 | 6756 | X-RAY DIFFRACTION | f_angle_d1.233 | 9134 | X-RAY DIFFRACTION | f_chiral_restr0.047 | 1010 | X-RAY DIFFRACTION | f_plane_restr0.005 | 1166 | X-RAY DIFFRACTION | f_dihedral_angle_d16.953 | 2530 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 16 / % reflection obs: 95 % 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all |
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2.3006-2.3506 | 0.4083 | 137 | 0.3742 | 2593 | 2730 | 2.3506-2.4053 | 0.365 | 135 | 0.3564 | 2572 | 2707 | 2.4053-2.4654 | 0.398 | 134 | 0.3297 | 2548 | 2682 | 2.4654-2.5321 | 0.3493 | 135 | 0.3146 | 2556 | 2691 | 2.5321-2.6066 | 0.3356 | 138 | 0.2982 | 2624 | 2762 | 2.6066-2.6907 | 0.3419 | 134 | 0.2784 | 2549 | 2683 | 2.6907-2.7869 | 0.3128 | 136 | 0.2658 | 2582 | 2718 | 2.7869-2.8984 | 0.3201 | 135 | 0.2612 | 2570 | 2705 | 2.8984-3.0303 | 0.2866 | 137 | 0.2425 | 2599 | 2736 | 3.0303-3.1901 | 0.304 | 137 | 0.2285 | 2604 | 2741 | 3.1901-3.3899 | 0.2895 | 138 | 0.2103 | 2620 | 2758 | 3.3899-3.6516 | 0.214 | 136 | 0.1854 | 2584 | 2720 | 3.6516-4.0189 | 0.2111 | 139 | 0.1635 | 2640 | 2779 | 4.0189-4.6 | 0.1736 | 139 | 0.1321 | 2650 | 2789 | 4.6-5.7941 | 0.1461 | 141 | 0.1308 | 2674 | 2815 | 5.7941-48.7483 | 0.1721 | 149 | 0.1216 | 2817 | 2966 |
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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 | 3.4077 | -0.5443 | 0.9365 | 1.7883 | 1.2885 | 3.8588 | -0.0832 | 0.419 | 0.0961 | -0.5584 | -0.0627 | 0.1026 | -0.7139 | -0.0126 | 0.1297 | 0.68 | 0.0488 | 0.0047 | 0.4774 | -0.0027 | 0.3562 | 17.4829 | -7.2938 | -56.8066 | 2 | 5.0093 | 2.2559 | 2.2217 | 3.7748 | 2.9895 | 8.2326 | 0.3194 | 0.5598 | -0.2501 | -0.2878 | 0.1777 | -0.702 | 1.9802 | 0.6656 | -0.5971 | 0.9124 | 0.0903 | 0.0992 | 0.4792 | 0.055 | 0.5553 | 45.48 | -2.367 | -63.0111 | 3 | 1.6249 | 0.1039 | 0.3901 | 0.9512 | 1.0744 | 3.3431 | -0.1082 | 0.2004 | 0.1785 | -0.3747 | 0.0296 | 0.1144 | -0.9032 | -0.0514 | 0.0668 | 0.6245 | 0.0157 | 0.0284 | 0.4029 | 0.0578 | 0.3602 | 20.1042 | -4.5913 | -45.8152 | 4 | 2.2573 | -0.5433 | 0.5877 | 2.9839 | 1.3503 | 3.8439 | -0.0781 | -0.5702 | 0.1518 | 0.2195 | -0.1145 | -0.037 | -0.615 | -1.2159 | 0.1643 | 0.5301 | 0.158 | 0.0051 | 0.714 | 0.0118 | 0.3135 | 23.8912 | -0.9074 | 4.1939 | 5 | 3.3038 | 2.2816 | 1.1241 | 6.6118 | 3.1051 | 6.9151 | 0.3579 | 0.0193 | -1.0417 | 1.0941 | 0.4327 | -0.9301 | 1.0654 | 1.5696 | -0.5957 | 0.5798 | 0.2173 | -0.1086 | 0.8098 | -0.0174 | 0.6848 | 19.4957 | -29.0524 | 10.1751 | 6 | 1.504 | 0.2026 | 0.9079 | 1.3916 | 0.1215 | 4.0931 | -0.0946 | -0.3948 | 0.0702 | 0.0949 | 0.0051 | -0.0038 | -0.3499 | -1.0662 | 0.0982 | 0.4431 | 0.0922 | -0.0005 | 0.6151 | -0.006 | 0.352 | 21.2908 | -3.5642 | -6.8017 |
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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 1:105)A1 - 105 | 2 | X-RAY DIFFRACTION | 2 | (chain A and resid 106:153)A106 - 153 | 3 | X-RAY DIFFRACTION | 3 | (chain A and resid 154:414)A154 - 414 | 4 | X-RAY DIFFRACTION | 4 | (chain B and resid 1:105)B1 - 105 | 5 | X-RAY DIFFRACTION | 5 | (chain B and resid 106:153)B106 - 153 | 6 | X-RAY DIFFRACTION | 6 | (chain B and resid 154:414)B154 - 414 | | | | | | | | | | | | |
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