ソフトウェア | 名称 | 分類 |
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XDS | データ削減 | XSCALE | データスケーリング | PHASER | 位相決定 | ARP | モデル構築 | PHENIX | 精密化 | PDB_EXTRACT | データ抽出 |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 1.95→39.489 Å / SU ML: 0.21 / 交差検証法: FREE R-VALUE / σ(F): 1.35 / 位相誤差: 19.81 / 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 | 0.2013 | 2854 | 5.14 % | Random selection |
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Rwork | 0.1583 | 52699 | - | - |
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obs | 0.1605 | 55553 | 99.64 % | - |
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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: 132.78 Å2 / Biso mean: 36.6565 Å2 / Biso min: 16.76 Å2 |
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精密化ステップ | サイクル: final / 解像度: 1.95→39.489 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 5298 | 0 | 47 | 376 | 5721 |
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Biso mean | - | - | 78.41 | 39.84 | - |
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残基数 | - | - | - | - | 702 |
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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 | 5605 | X-RAY DIFFRACTION | f_angle_d1.025 | 7649 | X-RAY DIFFRACTION | f_chiral_restr0.042 | 837 | X-RAY DIFFRACTION | f_plane_restr0.005 | 1000 | X-RAY DIFFRACTION | f_dihedral_angle_d12.196 | 2038 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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1.95-1.9836 | 0.2688 | 146 | 0.2333 | 2556 | 2702 | 99 | 1.9836-2.0197 | 0.3081 | 147 | 0.1983 | 2625 | 2772 | 100 | 2.0197-2.0585 | 0.2438 | 136 | 0.1977 | 2612 | 2748 | 100 | 2.0585-2.1006 | 0.2447 | 142 | 0.185 | 2589 | 2731 | 100 | 2.1006-2.1462 | 0.2331 | 137 | 0.184 | 2623 | 2760 | 100 | 2.1462-2.1961 | 0.2544 | 142 | 0.1841 | 2600 | 2742 | 100 | 2.1961-2.2511 | 0.2163 | 151 | 0.1727 | 2617 | 2768 | 100 | 2.2511-2.3119 | 0.2423 | 126 | 0.1579 | 2629 | 2755 | 100 | 2.3119-2.3799 | 0.2336 | 121 | 0.1616 | 2640 | 2761 | 100 | 2.3799-2.4568 | 0.2018 | 154 | 0.1581 | 2598 | 2752 | 100 | 2.4568-2.5445 | 0.2313 | 152 | 0.1599 | 2594 | 2746 | 100 | 2.5445-2.6464 | 0.216 | 148 | 0.1661 | 2653 | 2801 | 100 | 2.6464-2.7668 | 0.2176 | 133 | 0.1668 | 2610 | 2743 | 100 | 2.7668-2.9126 | 0.2453 | 142 | 0.1749 | 2633 | 2775 | 100 | 2.9126-3.0951 | 0.2528 | 145 | 0.1762 | 2660 | 2805 | 100 | 3.0951-3.3339 | 0.2151 | 132 | 0.172 | 2660 | 2792 | 100 | 3.3339-3.6692 | 0.1823 | 168 | 0.1566 | 2638 | 2806 | 100 | 3.6692-4.1996 | 0.1528 | 142 | 0.1279 | 2679 | 2821 | 100 | 4.1996-5.2891 | 0.1639 | 146 | 0.1256 | 2706 | 2852 | 99 | 5.2891-39.4968 | 0.165 | 144 | 0.1577 | 2777 | 2921 | 98 |
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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 | 2.3301 | 0.4012 | 0.9207 | 1.7241 | 0.2448 | 1.6039 | -0.014 | -0.0505 | -0.073 | 0.1876 | -0.004 | 0.068 | 0.0143 | -0.1048 | 0.0113 | 0.2699 | 0.0235 | 0.0068 | 0.1938 | -0.0275 | 0.2421 | 25.8897 | 31.6109 | 35.7971 | 2 | 0.8783 | -0.4952 | -0.0164 | 2.6178 | 0.9319 | 1.3619 | 0.1181 | 0.0436 | -0.0214 | -0.1253 | -0.0865 | -0.1919 | -0.0003 | 0.0474 | -0.0097 | 0.197 | 0.0009 | -0.0071 | 0.1718 | 0.0132 | 0.195 | 34.2079 | 18.9416 | 30.67 | 3 | 1.0206 | -0.0071 | 0.4569 | 1.1468 | 0.3668 | 2.6645 | 0.0079 | -0.0001 | -0.0054 | 0.0428 | -0.0554 | 0.0702 | 0.0326 | -0.0437 | 0.0349 | 0.1818 | -0.0108 | -0.0017 | 0.1845 | 0.0176 | 0.2215 | 23.7984 | 19.2331 | 23.6247 | 4 | 1.3885 | 0.8516 | 0.6605 | 1.5558 | 0.3861 | 1.8492 | -0.0201 | 0.0284 | 0.2225 | -0.0372 | -0.0164 | 0.138 | -0.2478 | -0.1183 | 0.051 | 0.2371 | 0.0583 | -0.0158 | 0.1974 | -0.0189 | 0.2752 | 20.4305 | 40.9318 | 24.2392 | 5 | 4.029 | 0.0571 | -1.2454 | 1.3287 | -0.1284 | 0.8484 | -0.0574 | 0.0739 | 0.3085 | -0.1047 | 0.1076 | -0.0071 | -0.1895 | -0.0771 | -0.0243 | 0.2693 | 0.0379 | -0.0112 | 0.2256 | -0.0047 | 0.1848 | 40.0346 | 32.0017 | -12.1315 | 6 | 2.1031 | -0.9298 | -1.7824 | 2.7515 | 0.8089 | 2.3011 | 0.1774 | -0.0973 | 0.4869 | 0.1428 | 0.1627 | -0.4248 | -0.4672 | 0.383 | -0.3149 | 0.3418 | -0.0313 | -0.0074 | 0.2853 | 0.0122 | 0.328 | 43.366 | 43.0193 | -6.7653 | 7 | 2.1817 | 0.1911 | -1.7074 | 1.3279 | -0.11 | 3.7052 | 0.1326 | 0.0025 | 0.2356 | 0.0723 | -0.0715 | 0.0038 | -0.4841 | 0.0532 | -0.0655 | 0.3935 | 0.0434 | -0.0217 | 0.224 | 0.0426 | 0.3 | 30.6701 | 46.3604 | -0.4428 | 8 | 1.8229 | -0.4389 | -0.9782 | 2.9612 | 0.1421 | 2.6964 | -0.0923 | 0.1715 | -0.0197 | -0.0917 | 0.0451 | 0.0813 | 0.0997 | -0.1221 | 0.0481 | 0.2103 | -0.0074 | -0.0192 | 0.2625 | 0.0193 | 0.1899 | 26.8611 | 24.568 | -6.0446 |
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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 through 52 )A0 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 53 through 122 )A0 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 123 through 262 )A0 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 263 through 355 )A0 | 5 | X-RAY DIFFRACTION | 5 | chain 'B' and (resid 3 through 52 )B0 | 6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 53 through 158 )B0 | 7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 159 through 262 )B0 | 8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 263 through 355 )B0 | | | | | | | | | | | | | | | | |
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