ソフトウェア | 名称 | バージョン | 分類 |
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CNS | 0.5 | 精密化 | DENZO | | データ削減 | SCALEPACK | | データスケーリング |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 1QHN 解像度: 2.5→99 Å / Rfactor Rfree error: 0.007 / Data cutoff high rms absF: 5096494.6 / 交差検証法: THROUGHOUT / σ(F): 0
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.238 | 1156 | 4.9 % | RANDOM |
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Rwork | 0.228 | - | - | - |
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obs | 0.213 | 23608 | 98.9 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 36.3522 Å2 / ksol: 0.34634 e/Å3 |
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原子変位パラメータ | Biso mean: 40.4 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0 Å2 | 0 Å2 |
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3- | - | - | 0 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.37 Å | 0.33 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.38 Å | 0.31 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.5→99 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1320 | 0 | 32 | 100 | 1452 |
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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_d0.007 | | 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_d23.5 | | X-RAY DIFFRACTION | c_dihedral_angle_d_na | | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | | X-RAY DIFFRACTION | c_improper_angle_d0.71 | | X-RAY DIFFRACTION | c_improper_angle_d_na | | X-RAY DIFFRACTION | c_improper_angle_d_prot | | X-RAY DIFFRACTION | c_mcbond_it3.62 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it5.62 | 2 | X-RAY DIFFRACTION | c_scbond_it7.2 | 2 | X-RAY DIFFRACTION | c_scangle_it10.14 | 2.5 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.5→2.66 Å / Rfactor Rfree error: 0.026 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.358 | 183 | 4.7 % |
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Rwork | 0.305 | 3684 | - |
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obs | - | - | 99.3 % |
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Xplor file | Refine-ID | Serial no | Param file |
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X-RAY DIFFRACTION | 1 | PROTEIN_REP.PARAMX-RAY DIFFRACTION | 2 | WATER_REP.PARAMX-RAY DIFFRACTION | 3 | ATP.PARX-RAY DIFFRACTION | 4 | CLM.PARX-RAY DIFFRACTION | 5 | ION.PARAM | | | | |
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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_deg23.5 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg0.71 | | | | |
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