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 | CNS | 0.1 | 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: 5CNA 解像度: 2.66→26 Å / Rfactor Rfree error: 0.005 / Data cutoff high rms absF: 2919789.43 / 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 | 0.2 | 2143 | 10.1 % | RANDOM |
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Rwork | 0.176 | - | - | - |
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obs | - | 21164 | 96.8 % | - |
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溶媒の処理 | 溶媒モデル: CNS DEFAULT |
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原子変位パラメータ | Biso mean: 28.9 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -5.66 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 1.35 Å2 | 0 Å2 |
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3- | - | - | 4.31 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.3 Å | 0.25 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.29 Å | 0.24 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.66→26 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3618 | 0 | 57 | 72 | 3747 |
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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_d0.008 | | X-RAY DIFFRACTION | c_bond_d_na | | X-RAY DIFFRACTION | c_bond_d_prot | | X-RAY DIFFRACTION | c_angle_d | | X-RAY DIFFRACTION | c_angle_d_na | | X-RAY DIFFRACTION | c_angle_d_prot | | X-RAY DIFFRACTION | c_angle_deg1.7 | | X-RAY DIFFRACTION | c_angle_deg_na | | X-RAY DIFFRACTION | c_angle_deg_prot | | X-RAY DIFFRACTION | c_dihedral_angle_d25.2 | | X-RAY DIFFRACTION | c_dihedral_angle_d_na | | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | | X-RAY DIFFRACTION | c_improper_angle_d0.84 | | X-RAY DIFFRACTION | c_improper_angle_d_na | | X-RAY DIFFRACTION | c_improper_angle_d_prot | | X-RAY DIFFRACTION | c_mcbond_it1.5 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it2.65 | 2 | X-RAY DIFFRACTION | c_scbond_it1.97 | 2 | X-RAY DIFFRACTION | c_scangle_it3.02 | 2.5 | | | | | | | | | | | | | | | | | | | |
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Refine LS restraints NCS | NCS model details: RESTRAINTS |
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LS精密化 シェル | 解像度: 2.66→2.83 Å / Rfactor Rfree error: 0.015 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.25 | 284 | 9.3 % |
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Rwork | 0.224 | 2770 | - |
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obs | - | - | 84.7 % |
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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.TOPX-RAY DIFFRACTION | 2 | CONA.PARAMCARBOHYDRATE.TOPX-RAY DIFFRACTION | 3 | CARBOHYDRATE.PARAMEJT.TOP | | | | | |
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ソフトウェア | *PLUS 名称: CNS / バージョン: 0.1 / 分類: refinement |
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精密化 | *PLUS 最低解像度: 26 Å / % reflection Rfree: 10 % / Rfactor obs: 0.176 / Rfactor Rfree: 0.2 |
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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 | Dev ideal target |
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X-RAY DIFFRACTION | c_dihedral_angle_d | | X-RAY DIFFRACTION | c_dihedral_angle_deg25.2 | | X-RAY DIFFRACTION | c_improper_angle_d | | X-RAY DIFFRACTION | c_improper_angle_deg0.84 | | X-RAY DIFFRACTION | c_mcbond_it1.5 | 1.5 | X-RAY DIFFRACTION | c_scbond_it | 2 | X-RAY DIFFRACTION | c_mcangle_it | 2 | X-RAY DIFFRACTION | c_scangle_it | 2.5 | X-RAY DIFFRACTION | c_angle_deg1.7 | | | | | | | | | | |
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LS精密化 シェル | *PLUS Rfactor Rfree: 0.257 / Rfactor obs: 0.239 |
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