| ソフトウェア | | 名称 | 分類 |
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| CNS | 精密化 | | DENZO | データ削減 | | SCALEPACK | データスケーリング | | CNS | 位相決定 |
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| 精密化 | 構造決定の手法: 多波長異常分散 / 解像度: 2.3→42.42 Å / Rfactor Rfree error: 0.004 / Data cutoff high absF: 632595.99 / Data cutoff high rms absF: 632595.99 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 1 / 立体化学のターゲット値: Engh & Huber
| Rfactor | 反射数 | %反射 | Selection details |
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| Rfree | 0.267 | 3575 | 10.1 % | RANDOM |
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| Rwork | 0.216 | - | - | - |
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| all | 0.2326 | 41118 | - | - |
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| obs | 0.216 | 35350 | 85.9 % | - |
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| 溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 51.2979 Å2 / ksol: 0.324584 e/Å3 |
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| 原子変位パラメータ | Biso mean: 56.6 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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| 1- | 0.98 Å2 | 0 Å2 | 0 Å2 |
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| 2- | - | 9.46 Å2 | 0 Å2 |
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| 3- | - | - | -10.44 Å2 |
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| Refine analyze | | Free | Obs |
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| Luzzati coordinate error | 0.36 Å | 0.28 Å |
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| Luzzati d res low | - | 5 Å |
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| Luzzati sigma a | 0.24 Å | 0.17 Å |
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| 精密化ステップ | サイクル: LAST / 解像度: 2.3→42.42 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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| 原子数 | 5438 | 0 | 0 | 477 | 5915 |
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| 拘束条件 | | Refine-ID | タイプ | Dev ideal | Dev ideal target |
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| X-RAY DIFFRACTION | c_bond_d| 0.007 | | | X-RAY DIFFRACTION | c_angle_deg| 1.2 | | | X-RAY DIFFRACTION | c_dihedral_angle_d| 25.7 | | | X-RAY DIFFRACTION | c_improper_angle_d| 0.79 | | | X-RAY DIFFRACTION | c_mcbond_it| 1.83 | 1.5 | | X-RAY DIFFRACTION | c_mcangle_it| 3.18 | 2 | | X-RAY DIFFRACTION | c_scbond_it| 2.47 | 2 | | X-RAY DIFFRACTION | c_scangle_it| 3.75 | 2.5 | | | | | | | | |
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| LS精密化 シェル | 解像度: 2.3→2.44 Å / Rfactor Rfree error: 0.015 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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| Rfree | 0.301 | 417 | 10.2 % |
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| Rwork | 0.253 | 3664 | - |
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| obs | - | 3664 | 60.7 % |
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| Xplor file | | Refine-ID | Serial no | Param file | Topol file |
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| X-RAY DIFFRACTION | 1 | PROTEIN_REP.PARAMPROTEIN.TOP| X-RAY DIFFRACTION | 2 | WATER_REP.PARAMWATER.TOP| X-RAY DIFFRACTION | 3 | ION.PARAM| ION.TOP | | | | | |
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| 精密化 | *PLUS 最高解像度: 2.3 Å / % reflection Rfree: 10 % / Rfactor all: 0.2326 / Rfactor obs: 0.216 / Rfactor Rfree: 0.267 / Rfactor Rwork: 0.216 |
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| 溶媒の処理 | *PLUS |
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| 原子変位パラメータ | *PLUS |
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| 拘束条件 | *PLUS | Refine-ID | タイプ | Dev ideal |
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| X-RAY DIFFRACTION | c_angle_deg| 1.228 | | X-RAY DIFFRACTION | c_dihedral_angle_d | | X-RAY DIFFRACTION | c_dihedral_angle_deg| 25.7 | | X-RAY DIFFRACTION | c_improper_angle_d | | X-RAY DIFFRACTION | c_improper_angle_deg| 0.79 | | | | | |
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| LS精密化 シェル | *PLUS 最高解像度: 2.3 Å / Rfactor Rfree: 0.301 / Rfactor Rwork: 0.253 |
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