ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.11 | 精密化 | Aimless | 0.7.7データスケーリング | PDB_EXTRACT | 3.27 | 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: 7XPR 解像度: 2.2→47.12 Å / SU ML: 0.28 / 交差検証法: THROUGHOUT / σ(F): 1.34 / 位相誤差: 36.66 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2798 | 2174 | 4.66 % |
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Rwork | 0.2376 | 44486 | - |
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obs | 0.2397 | 46660 | 98.77 % |
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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: 105.47 Å2 / Biso mean: 31.5892 Å2 / Biso min: 14.28 Å2 |
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精密化ステップ | サイクル: final / 解像度: 2.2→47.12 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 5788 | 0 | 84 | 614 | 6486 |
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Biso mean | - | - | 30.7 | 37.09 | - |
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残基数 | - | - | - | - | 742 |
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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: 16 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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2.2-2.25 | 0.3613 | 139 | 0.292 | 2730 | 2869 | 99 | 2.25-2.3 | 0.3508 | 140 | 0.2873 | 2734 | 2874 | 99 | 2.3-2.36 | 0.3417 | 132 | 0.2716 | 2760 | 2892 | 99 | 2.36-2.42 | 0.3094 | 130 | 0.255 | 2765 | 2895 | 99 | 2.42-2.49 | 0.3332 | 114 | 0.2588 | 2813 | 2927 | 99 | 2.49-2.57 | 0.3233 | 113 | 0.2618 | 2778 | 2891 | 99 | 2.57-2.67 | 0.2869 | 116 | 0.2426 | 2764 | 2880 | 99 | 2.67-2.77 | 0.3142 | 109 | 0.2505 | 2781 | 2890 | 98 | 2.77-2.9 | 0.3453 | 124 | 0.2513 | 2771 | 2895 | 98 | 2.9-3.05 | 0.299 | 183 | 0.2451 | 2746 | 2929 | 100 | 3.05-3.24 | 0.2898 | 171 | 0.2363 | 2748 | 2919 | 99 | 3.24-3.49 | 0.2928 | 132 | 0.2282 | 2789 | 2921 | 99 | 3.49-3.84 | 0.2454 | 98 | 0.2121 | 2821 | 2919 | 99 | 3.84-4.4 | 0.2209 | 164 | 0.2087 | 2809 | 2973 | 100 | 4.4-5.54 | 0.2761 | 139 | 0.2207 | 2810 | 2949 | 98 | 5.54-47.12 | 0.2328 | 170 | 0.2386 | 2867 | 3037 | 97 |
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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 | 3.4029 | -0.0845 | -0.4312 | 3.0475 | 0.3579 | 3.2752 | 0.0038 | 0.641 | -0.0278 | -0.6271 | -0.0944 | 0.0838 | -0.0791 | 0.0823 | 0.0521 | 0.3961 | 0.0229 | -0.0079 | 0.3514 | -0.0479 | 0.2014 | -31.2947 | -22.6415 | 0.0316 | 2 | 1.0658 | -0.3419 | -0.1294 | 1.3125 | -0.0999 | 0.914 | 0.0034 | 0.0708 | -0.0614 | -0.0431 | -0.0024 | -0.1739 | 0.0801 | 0.0352 | -0.0082 | 0.261 | 0.0284 | 0.0156 | 0.2204 | -0.0282 | 0.2777 | -25.2308 | -21.4308 | 21.3985 | 3 | 2.5534 | -2.1395 | -0.912 | 5.1073 | 1.3229 | 1.9559 | -0.0901 | 0.0188 | -0.3091 | 0.2778 | 0.0862 | 0.2617 | 0.2862 | 0.0152 | 0.0046 | 0.2157 | -0.0454 | -0.0118 | 0.2064 | 0.0367 | 0.2302 | -41.4272 | -27.8927 | 28.5566 | 4 | 3.402 | 0.357 | 0.6513 | 2.2402 | 0.4215 | 2.3911 | -0.1192 | -0.4815 | 0.1071 | 0.3394 | -0.0325 | 0.0815 | -0.043 | -0.0061 | 0.1275 | 0.2821 | 0.0027 | -0.0017 | 0.2351 | 0.0063 | 0.1472 | -31.2753 | 15.6004 | 57.746 | 5 | 0.1226 | -0.0569 | 0.4503 | 0.9252 | -0.3296 | 1.6704 | 0.0508 | -0.2248 | 0.1705 | 0.1766 | -0.008 | -0.1004 | -0.152 | 0.037 | -0.0387 | 0.1989 | -0.0272 | 0.0266 | 0.1503 | -0.0089 | 0.2996 | -27.5237 | 20.611 | 45.6064 | 6 | 1.3099 | 0.1773 | 0.3071 | 2.031 | 0.1454 | 0.3432 | 0.009 | 0.0601 | 0.0006 | -0.0292 | 0.0605 | -0.2839 | -0.0375 | 0.0582 | -0.0629 | 0.1889 | -0.017 | 0.0275 | 0.189 | -0.0157 | 0.2037 | -24.4193 | 12.2513 | 33.0656 | 7 | 2.3079 | 2.2452 | 0.9679 | 3.8263 | 1.2291 | 3.5586 | -0.0465 | -0.0184 | 0.0452 | -0.2295 | 0.0605 | 0.0065 | -0.2448 | -0.1065 | -0.0083 | 0.2202 | 0.0594 | 0.0108 | 0.2202 | 0.0413 | 0.2629 | -41.4942 | 20.8487 | 29.2722 |
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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 4 through 75 )A4 - 75 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 76 through 317 )A76 - 317 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 318 through 374 )A318 - 374 | 4 | X-RAY DIFFRACTION | 4 | chain 'B' and (resid 4 through 75 )B4 - 75 | 5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resid 76 through 138 )B76 - 138 | 6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 139 through 317 )B139 - 317 | 7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 318 through 374 )B318 - 374 | | | | | | | | | | | | | | |
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