ソフトウェア | 名称 | 分類 |
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CNS | 精密化 | SCALEPACK | データスケーリング | CNS | 位相決定 |
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精密化 | 解像度: 2.4→50 Å / Rfactor Rfree error: 0.005 / Data cutoff high absF: 2388386.14 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / 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 | 0.258 | 2293 | 6.1 % | RANDOM |
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Rwork | 0.213 | - | - | - |
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all | 0.224 | 46031 | - | - |
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obs | 0.213 | 42020 | 91.3 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 87.85 Å2 / ksol: 0.38 e/Å3 |
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原子変位パラメータ | Biso mean: 35 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -3.72 Å2 | 0 Å2 | 8.64 Å2 |
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2- | - | -7.61 Å2 | 0 Å2 |
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3- | - | - | 11.33 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.38 Å | 0.31 Å |
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Luzzati d res low | - | 10 Å |
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Luzzati sigma a | 0.37 Å | 0.36 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.4→50 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 8236 | 0 | 88 | 501 | 8825 |
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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_d0.015 | | X-RAY DIFFRACTION | c_angle_deg1.9 | | X-RAY DIFFRACTION | c_dihedral_angle_d24.1 | | X-RAY DIFFRACTION | c_improper_angle_d0.9 | | X-RAY DIFFRACTION | c_mcbond_it1.74 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it2.77 | 2 | X-RAY DIFFRACTION | c_scbond_it2.91 | 2 | X-RAY DIFFRACTION | c_scangle_it4.19 | 2.5 | | | | | | | | |
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Refine LS restraints NCS | NCS model details: CONSTRAINED |
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LS精密化 シェル | 解像度: 2.4→2.49 Å / Rfactor Rfree error: 0.024 / Total num. of bins used: 10
| Rfactor | 反射数 | %反射 |
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Rfree | 0.302 | 157 | 6.6 % |
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Rwork | 0.304 | 2233 | - |
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obs | - | - | 52.4 % |
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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.PARAM | X-RAY DIFFRACTION | 3 | LOCALPARM.XPL | X-RAY DIFFRACTION | 4 | BSXPI_FIXDBLE.XPL | | | | | |
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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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精密化 | *PLUS σ(F): 0 / % reflection Rfree: 6.1 % |
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溶媒の処理 | *PLUS |
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原子変位パラメータ | *PLUS Biso mean: 35 Å2 |
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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_angle_deg1.9 | | X-RAY DIFFRACTION | c_dihedral_angle_d | | X-RAY DIFFRACTION | c_dihedral_angle_deg24.1 | | X-RAY DIFFRACTION | c_improper_angle_d | | X-RAY DIFFRACTION | c_improper_angle_deg0.9 | | X-RAY DIFFRACTION | c_mcbond_it | 1.5 | X-RAY DIFFRACTION | c_scbond_it | 2 | X-RAY DIFFRACTION | c_mcangle_it | 2 | X-RAY DIFFRACTION | c_scangle_it | 2.5 | | | | | | | | | |
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LS精密化 シェル | *PLUS Rfactor Rfree: 0.302 / % reflection Rfree: 6.6 % / Rfactor Rwork: 0.304 / Rfactor obs: 0.231 |
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