| ソフトウェア | | 名称 | 分類 |
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| DENZO | データ削減 | | SCALEPACK | データスケーリング | | AMoRE | 位相決定 | | CNS | 精密化 |
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| 精密化 | 構造決定の手法: 分子置換 / 解像度: 2.5→10 Å / Isotropic thermal model: RESTRAINTS / 交差検証法: THROUGHOUT / σ(F): 0 / σ(I): 0 / 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 | 0.2226 | 747 | 9.4 % | RAMDOM |
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| Rwork | 0.1809 | - | - | - |
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| all | - | 7917 | - | - |
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| obs | - | 7685 | 97.1 % | - |
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| 溶媒の処理 | Bsol: 30.2625 Å2 / ksol: 0.358547 e/Å3 |
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| 原子変位パラメータ | Biso mean: 38.84 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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| 1- | 5.068 Å2 | 0 Å2 | 0 Å2 |
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| 2- | - | 5.068 Å2 | 0 Å2 |
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| 3- | - | - | -10.136 Å2 |
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| Refine analyze | | Free | Obs |
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| Luzzati coordinate error | 0.322 Å | 0.27 Å |
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| Luzzati sigma a | 0.51 Å | 0.41 Å |
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| 精密化ステップ | サイクル: LAST / 解像度: 2.5→10 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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| 原子数 | 963 | 0 | 0 | 64 | 1027 |
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| 拘束条件 | | Refine-ID | タイプ | Dev ideal |
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| X-RAY DIFFRACTION | c_bond_d| 0.008512 | | X-RAY DIFFRACTION | c_angle_deg| 1.55289 | | X-RAY DIFFRACTION | c_torsion_deg| 23.47519 | | X-RAY DIFFRACTION | c_torsion_impr_deg| 0.73009 | | X-RAY DIFFRACTION | c_dihedral_angle_d| 23.47519 | | X-RAY DIFFRACTION | c_improper_angle_d| 0.73009 | | X-RAY DIFFRACTION | c_mcbond_it| 1.5 | | X-RAY DIFFRACTION | c_mcangle_it| 2 | | X-RAY DIFFRACTION | c_scbond_it| 2 | | X-RAY DIFFRACTION | c_scangle_it| 2.5 | | | | | | | | | | |
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| LS精密化 シェル | 解像度: 2.5→2.59 Å / Total num. of bins used: 10 / | Rfactor | 反射数 |
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| Rfree | 0.3059 | - |
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| Rwork | 0.3019 | 550 |
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| Xplor file | | Refine-ID | Serial no | Param file | Topol file |
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| X-RAY DIFFRACTION | 1 | PROTEIN.PARAMPROTEIN.TOP| X-RAY DIFFRACTION | 2 | WATER_REP.PARAM| WATER.TOP | | | |
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| ソフトウェア | *PLUS 名称: CNS / 分類: refinement |
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| 精密化 | *PLUS Rfactor Rfree: 0.223 / Rfactor Rwork: 0.181 |
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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_bond_d| 0.009 | | X-RAY DIFFRACTION | c_angle_deg| 1.55 | | X-RAY DIFFRACTION | c_dihedral_angle_d | | X-RAY DIFFRACTION | c_dihedral_angle_deg| 23.47519 | | X-RAY DIFFRACTION | c_improper_angle_d | | X-RAY DIFFRACTION | c_improper_angle_deg| 0.73009 | | | | | | |
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