ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (1.14_3260: ???)精密化 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | PHENIX | | 位相決定 | |
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精密化 | 解像度: 1.997→30.907 Å / SU ML: 0.24 / 交差検証法: FREE R-VALUE / σ(F): 1.34 / 位相誤差: 26.2
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2445 | 1999 | 5.14 % |
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Rwork | 0.2055 | - | - |
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obs | 0.2075 | 38863 | 99.49 % |
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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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精密化ステップ | サイクル: LAST / 解像度: 1.997→30.907 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3701 | 0 | 33 | 118 | 3852 |
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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_d0.015 | 3837 | X-RAY DIFFRACTION | f_angle_d1.401 | 5215 | X-RAY DIFFRACTION | f_dihedral_angle_d6.419 | 3122 | X-RAY DIFFRACTION | f_chiral_restr0.071 | 552 | X-RAY DIFFRACTION | f_plane_restr0.009 | 681 | | | | | |
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LS精密化 シェル | 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Refine-ID | % reflection obs (%) |
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1.9969-2.0468 | 0.3272 | 136 | 0.2859 | 2511 | X-RAY DIFFRACTION | 98 | 2.0468-2.1021 | 0.2858 | 140 | 0.2524 | 2567 | X-RAY DIFFRACTION | 99 | 2.1021-2.164 | 0.3188 | 136 | 0.2651 | 2524 | X-RAY DIFFRACTION | 99 | 2.164-2.2338 | 0.3075 | 141 | 0.2482 | 2583 | X-RAY DIFFRACTION | 99 | 2.2338-2.3136 | 0.285 | 139 | 0.2494 | 2575 | X-RAY DIFFRACTION | 100 | 2.3136-2.4062 | 0.3333 | 140 | 0.2415 | 2581 | X-RAY DIFFRACTION | 100 | 2.4062-2.5157 | 0.2932 | 141 | 0.2401 | 2585 | X-RAY DIFFRACTION | 100 | 2.5157-2.6482 | 0.2799 | 142 | 0.2486 | 2642 | X-RAY DIFFRACTION | 100 | 2.6482-2.814 | 0.2857 | 143 | 0.238 | 2614 | X-RAY DIFFRACTION | 100 | 2.814-3.0312 | 0.2877 | 142 | 0.238 | 2640 | X-RAY DIFFRACTION | 100 | 3.0312-3.3359 | 0.2567 | 144 | 0.2224 | 2665 | X-RAY DIFFRACTION | 100 | 3.3359-3.8178 | 0.2336 | 146 | 0.1856 | 2687 | X-RAY DIFFRACTION | 100 | 3.8178-4.8071 | 0.1704 | 150 | 0.1614 | 2758 | X-RAY DIFFRACTION | 100 | 4.8071-30.9108 | 0.2339 | 159 | 0.1881 | 2932 | X-RAY DIFFRACTION | 99 |
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精密化 TLS | 手法: refined / Origin x: -1.0236 Å / Origin y: 41.9513 Å / Origin z: 167.8357 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.6053 Å2 | 0.1334 Å2 | -0.129 Å2 | - | 0.2528 Å2 | 0.0117 Å2 | - | - | 0.4058 Å2 |
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L | 2.7921 °2 | 1.524 °2 | -0.0204 °2 | - | 2.784 °2 | -0.1562 °2 | - | - | 2.3109 °2 |
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S | 0.4911 Å ° | -0.0541 Å ° | -0.3239 Å ° | 1.0031 Å ° | 0.12 Å ° | -0.3427 Å ° | -0.0799 Å ° | 0.0366 Å ° | -0.2262 Å ° |
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精密化 TLSグループ | Selection details: all |
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