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 | CNS | 0.5 | 位相決定 | SHARP | | 位相決定 | CNS | 0.5 | 精密化 |
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精密化 | 構造決定の手法: 多重同系置換・異常分散 / 解像度: 1.9→30 Å / Rfactor Rfree error: 0.008 / Data cutoff high absF: 799294.98 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 0
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.236 | 845 | 4.8 % | RANDOM |
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Rwork | 0.209 | - | - | - |
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obs | 0.209 | 17556 | 92 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 36.9 Å2 / ksol: 0.365376 e/Å3 |
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原子変位パラメータ | Biso mean: 18 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -4.06 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 4.19 Å2 | 0 Å2 |
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3- | - | - | -0.13 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.27 Å | 0.22 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.14 Å | 0.03 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.9→30 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1676 | 0 | 1 | 251 | 1928 |
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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_d0.006 | | 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_deg1.2 | | X-RAY DIFFRACTION | c_angle_deg_na | | X-RAY DIFFRACTION | c_angle_deg_prot | | X-RAY DIFFRACTION | c_dihedral_angle_d23.3 | | X-RAY DIFFRACTION | c_dihedral_angle_d_na | | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | | X-RAY DIFFRACTION | c_improper_angle_d0.74 | | X-RAY DIFFRACTION | c_improper_angle_d_na | | X-RAY DIFFRACTION | c_improper_angle_d_prot | | X-RAY DIFFRACTION | c_mcbond_it0.49 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it0.85 | 2 | X-RAY DIFFRACTION | c_scbond_it1.78 | 2 | X-RAY DIFFRACTION | c_scangle_it2.5 | 2.5 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.9→2.02 Å / Rfactor Rfree error: 0.023 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.271 | 136 | 4.5 % |
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Rwork | 0.215 | 2863 | - |
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obs | - | - | 96.2 % |
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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 | WATER_REP.PARAMWATER.TOPX-RAY DIFFRACTION | 3 | ION.PARAMION.TOP | | | | | |
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ソフトウェア | *PLUS 名称: CNS / バージョン: 0.5 / 分類: refinement |
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拘束条件 | *PLUS Refine-ID | タイプ | Dev ideal |
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X-RAY DIFFRACTION | c_dihedral_angle_d | X-RAY DIFFRACTION | c_dihedral_angle_deg23.3 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg0.74 | | | | |
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