ソフトウェア | 名称 | バージョン | 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 | X-PLOR | 3.851 | 精密化 |
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精密化 | 構造決定の手法: 分子置換 開始モデル: FREE FAB 5C8 解像度: 2→50 Å / Rfactor Rfree error: 0.005 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 0 / 詳細: BULK SOLVENT MODEL USED
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.261 | 2498 | 7.5 % | RANDOM |
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Rwork | 0.206 | - | - | - |
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obs | 0.206 | 33268 | 98 % | - |
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原子変位パラメータ | Biso mean: 23.9 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 3.76 Å2 | 0 Å2 | 1.17 Å2 |
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2- | - | 1.77 Å2 | 0 Å2 |
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3- | - | - | 4.55 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.3 Å | 0.24 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.28 Å | 0.26 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2→50 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3251 | 0 | 24 | 312 | 3587 |
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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 | x_bond_d0.009 | | X-RAY DIFFRACTION | x_bond_d_na | | X-RAY DIFFRACTION | x_bond_d_prot | | X-RAY DIFFRACTION | x_angle_d | | X-RAY DIFFRACTION | x_angle_d_na | | X-RAY DIFFRACTION | x_angle_d_prot | | X-RAY DIFFRACTION | x_angle_deg1.5 | | X-RAY DIFFRACTION | x_angle_deg_na | | X-RAY DIFFRACTION | x_angle_deg_prot | | X-RAY DIFFRACTION | x_dihedral_angle_d30 | | X-RAY DIFFRACTION | x_dihedral_angle_d_na | | X-RAY DIFFRACTION | x_dihedral_angle_d_prot | | X-RAY DIFFRACTION | x_improper_angle_d0.7 | | X-RAY DIFFRACTION | x_improper_angle_d_na | | X-RAY DIFFRACTION | x_improper_angle_d_prot | | X-RAY DIFFRACTION | x_mcbond_it2.49 | 1.5 | X-RAY DIFFRACTION | x_mcangle_it3.61 | 2 | X-RAY DIFFRACTION | x_scbond_it3.97 | 2 | X-RAY DIFFRACTION | x_scangle_it5.45 | 2.5 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2→2.03 Å / Rfactor Rfree error: 0.03 / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.334 | 126 | 7.7 % |
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Rwork | 0.299 | 1507 | - |
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obs | - | - | 97.6 % |
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Xplor file | Refine-ID | Serial no | Param file | Topol file |
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X-RAY DIFFRACTION | 1 | PARHCSDX.PROTOPHCSDX.PROX-RAY DIFFRACTION | 2 | NOX.PARTOPH19.SOLX-RAY DIFFRACTION | 3 | | NOX.TOP | | | | |
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ソフトウェア | *PLUS 名称: X-PLOR / バージョン: 3.851 / 分類: refinement |
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精密化 | *PLUS Rfactor all: 0.206 / Rfactor obs: 0.198 |
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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 | x_dihedral_angle_d | X-RAY DIFFRACTION | x_dihedral_angle_deg30 | X-RAY DIFFRACTION | x_improper_angle_d | X-RAY DIFFRACTION | x_improper_angle_deg0.7 | | | | |
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