ソフトウェア | 名称 | バージョン | 分類 | NB |
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MOSFLM | | データ削減 | | SCALA | 3.2.21データスケーリング | | PHENIX | | 精密化 | | PDB_EXTRACT | 3.006 | データ抽出 | | CrystalClear | | データ収集 | | PHENIX | | 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: 3MWQ 解像度: 1.85→24.033 Å / Occupancy max: 1 / Occupancy min: 0.38 / SU ML: 0.22 / Isotropic thermal model: Isotropic / 交差検証法: THROUGHOUT / σ(F): 1.38 / σ(I): 0 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.207 | 1963 | 5.11 % | RANDOM |
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Rwork | 0.175 | - | - | - |
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obs | 0.177 | 21141 | 93.41 % | - |
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all | - | 21441 | - | - |
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溶媒の処理 | 減衰半径: 0.8 Å / VDWプローブ半径: 0.8 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL / Bsol: 86.854 Å2 / ksol: 0.403 e/Å3 |
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原子変位パラメータ | Biso max: 138.84 Å2 / Biso mean: 42.399 Å2 / Biso min: 14.49 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -7.566 Å2 | -0 Å2 | 2.599 Å2 |
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2- | - | 2.018 Å2 | -0 Å2 |
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3- | - | - | 5.547 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.265 Å | 0.233 Å |
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Luzzati d res low | - | 6 Å |
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Luzzati sigma a | 0.276 Å | 0.256 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.85→24.033 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1921 | 0 | 26 | 318 | 2265 |
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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_d0.003 | 2014 | X-RAY DIFFRACTION | f_angle_d0.808 | 2714 | X-RAY DIFFRACTION | f_chiral_restr0.054 | 296 | X-RAY DIFFRACTION | f_plane_restr0.003 | 356 | X-RAY DIFFRACTION | f_dihedral_angle_d14.164 | 726 | | | | | |
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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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1.85-1.896 | 0.29 | 110 | 0.246 | 2559 | 2669 | 92 | 1.896-1.947 | 0.279 | 131 | 0.239 | 2538 | 2669 | 90 | 1.947-2.005 | 0.285 | 139 | 0.224 | 2530 | 2669 | 93 | 2.005-2.069 | 0.227 | 152 | 0.193 | 2583 | 2735 | 90 | 2.069-2.143 | 0.208 | 161 | 0.187 | 2560 | 2721 | 94 | 2.143-2.229 | 0.271 | 124 | 0.176 | 2613 | 2737 | 93 | 2.229-2.33 | 0.242 | 149 | 0.188 | 2630 | 2779 | 94 | 2.33-2.453 | 0.247 | 127 | 0.175 | 2616 | 2743 | 94 | 2.453-2.607 | 0.185 | 143 | 0.175 | 2612 | 2755 | 94 | 2.607-2.808 | 0.248 | 122 | 0.177 | 2698 | 2820 | 95 | 2.808-3.09 | 0.215 | 180 | 0.182 | 2650 | 2830 | 96 | 3.09-3.536 | 0.229 | 132 | 0.151 | 2686 | 2818 | 96 | 3.536-4.45 | 0.127 | 141 | 0.134 | 2647 | 2788 | 95 | 4.45-24.035 | 0.185 | 152 | 0.179 | 2546 | 2698 | 92 |
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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 | 4.1672 | -0.3484 | -2.724 | 1.7807 | -1.6729 | 3.0705 | 0.3834 | 1.327 | 0.527 | -0.3415 | -0.1567 | 0.0711 | -0.596 | -0.758 | -0.304 | 0.3587 | 0.1574 | 0.0955 | 0.4372 | 0.1708 | 0.2001 | 32.5088 | 9.0118 | 11.1553 | 2 | 0.9139 | -1.1798 | 0.0312 | 6.3089 | 1.9071 | 1.9159 | -0.2346 | 0.0673 | -0.0903 | -0.5999 | 0.4703 | 0.4012 | -0.3926 | -0.01 | -0.0432 | 0.42 | 0.1022 | -0.007 | 2.0322 | -0.3814 | 0.3934 | 26.5776 | -2.1472 | -2.1326 | 3 | 3.4252 | -0.4848 | -1.2194 | 1.6389 | 0.9805 | -1.121 | 0.2582 | 1.8031 | -0.056 | -0.6274 | -0.1789 | -0.2312 | -0.7385 | -1.2078 | -0.0686 | 0.3686 | 0.0601 | 0.1081 | 0.9211 | -0.0321 | 0.155 | 39.0065 | 3.3315 | 1.6508 | 4 | 4.095 | -0.3387 | -2.9999 | 1.6204 | 0.0256 | 2.4411 | -0.1861 | 0.9617 | -0.4834 | 0.0249 | -0.0744 | 0.0112 | 0.0321 | -0.7364 | 0.2199 | 0.1221 | -0.0077 | 0.014 | 0.3054 | -0.0906 | 0.1909 | 28.709 | -1.47 | 16.2111 | 5 | 0.7584 | -0.4988 | -0.0369 | 0.6453 | -0.1524 | 0.0591 | 0.2545 | 0.9371 | -0.1348 | -0.8705 | -0.4611 | -0.0115 | -0.2616 | -0.01 | 0.0436 | 0.4237 | 0.077 | 0.2065 | 0.9345 | -0.142 | 0.2859 | 45.4648 | -2.2957 | -2.7276 | 6 | 0.5963 | -0.1583 | -0.4689 | 1.1152 | -0.948 | 1.9675 | -0.3119 | -0.3433 | 0.0826 | -0.1286 | -0.2728 | -0.2354 | -0.0271 | -0.2457 | 0.3939 | 0.4195 | 0.0864 | -0.0674 | 0.7366 | -0.3123 | 0.6573 | 21.8334 | -15.7136 | 24.4504 | 7 | 4.2365 | 0.6779 | -0.3866 | 1.9102 | 0.2245 | -0.1372 | -0.2262 | 1.0719 | -0.1157 | 0.1079 | 0.2765 | -0.1631 | -0.0336 | 0.2964 | -0.0822 | 0.1726 | 0.0008 | -0.0228 | 0.2907 | -0.0991 | 0.1798 | 15.508 | -2.652 | 29.488 | 8 | 1.1061 | -1.5474 | 0.2127 | 0.0866 | 0.3751 | 1.5042 | -0.3005 | 0.2695 | 0.3957 | -0.335 | 0.3811 | 0.0369 | 0.0057 | 0.0518 | -0.1698 | 0.196 | -0.1393 | -0.1263 | 0.5102 | 0.2139 | 0.503 | 8.153 | 8.329 | 21.377 | 9 | 3.7563 | -0.3057 | 1.6109 | 3.2927 | 0.986 | -0.5281 | -0.0703 | 1.641 | 0.0119 | -0.6276 | 0.06 | -0.2295 | -0.0811 | 0.6236 | -0.0263 | 0.2277 | -0.0238 | 0.0044 | 0.6342 | -0.0497 | 0.1617 | 8.1213 | -4.5741 | 19.8844 | 10 | 2.9157 | 0.2886 | 0.5652 | -0.0094 | 0.5639 | 1.2798 | -0.0814 | 0.1109 | 0.0179 | -0.0192 | 0.0468 | 0.1388 | -0.0502 | 0.0452 | 0.0383 | 0.1486 | -0.0133 | -0.0065 | 0.0985 | -0.0129 | 0.2285 | 9.2656 | 0.1641 | 37.157 | 11 | 2.4519 | -1.8695 | -1.235 | -0.1286 | 0.2647 | 1.521 | 0.6952 | 0.3673 | -0.9357 | -0.261 | -0.3195 | 0.1782 | 0.2149 | 0.2885 | -0.2598 | 0.3207 | -0.0133 | -0.0666 | 0.8726 | -0.2537 | 0.4186 | -1.0358 | -9.056 | 15.442 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details |
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1 | X-RAY DIFFRACTION | 1 | CHAIN A AND (RESSEQ 1:15)2 | X-RAY DIFFRACTION | 2 | CHAIN A AND (RESSEQ 16:24)3 | X-RAY DIFFRACTION | 3 | CHAIN A AND (RESSEQ 25:42)4 | X-RAY DIFFRACTION | 4 | CHAIN A AND (RESSEQ 43:86 OR RESSEQ 98:124)5 | X-RAY DIFFRACTION | 5 | CHAIN A AND (RESSEQ 87:97)6 | X-RAY DIFFRACTION | 6 | CHAIN A AND (RESSEQ 125:134)7 | X-RAY DIFFRACTION | 7 | CHAIN A AND (RESSEQ 135:146)8 | X-RAY DIFFRACTION | 8 | CHAIN A AND (RESSEQ 147:155)9 | X-RAY DIFFRACTION | 9 | CHAIN A AND (RESSEQ 156:172)10 | X-RAY DIFFRACTION | 10 | CHAIN A AND (RESSEQ 173:220 OR RESSEQ 228:254)11 | X-RAY DIFFRACTION | 11 | CHAIN A AND (RESSEQ 221:227) | | | | | | | | | | |
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