ソフトウェア | 名称 | バージョン | 分類 | NB |
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CNS | 1.1 | 精密化 | | DENZO | | データ削減 | | SCALEPACK | | データスケーリング | | SHARP | | 位相決定 | |
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精密化 | 構造決定の手法: 多波長異常分散 / 解像度: 2.15→9.99 Å / Rfactor Rfree error: 0.003 / Occupancy max: 1 / Occupancy min: 0.3 / Isotropic thermal model: Isotropic / 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 | 0.249 | 7403 | 9.9 % | RANDOM |
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Rwork | 0.203 | - | - | - |
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all | 0.218 | 77987 | - | - |
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obs | 0.218 | 75110 | 96.3 % | - |
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溶媒の処理 | 溶媒モデル: CNS bulk solvent model used / Bsol: 100.343 Å2 / ksol: 0.491514 e/Å3 |
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原子変位パラメータ | Biso max: 100.17 Å2 / Biso mean: 36.79 Å2 / Biso min: 11.7 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -2.19 Å2 | 0 Å2 | 2.07 Å2 |
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2- | - | -2.63 Å2 | 0 Å2 |
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3- | - | - | 4.82 Å2 |
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Refine Biso | クラス | Refine-ID | Treatment |
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polymerX-RAY DIFFRACTION | isotropicwaterX-RAY DIFFRACTION | isotropicnonpolymerX-RAY DIFFRACTION | isotropic | | | | | |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.28 Å | 0.22 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.22 Å | 0.17 Å |
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Luzzati d res high | - | 2.15 |
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精密化ステップ | サイクル: LAST / 解像度: 2.15→9.99 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4818 | 0 | 30 | 298 | 5146 |
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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_d0.015 | | X-RAY DIFFRACTION | x_angle_deg1.7 | | X-RAY DIFFRACTION | x_torsion_deg23.1 | | X-RAY DIFFRACTION | x_torsion_impr_deg1.17 | | X-RAY DIFFRACTION | x_mcbond_it1.46 | 1.5 | X-RAY DIFFRACTION | x_mcangle_it2.29 | 2 | X-RAY DIFFRACTION | x_scbond_it2.25 | 2 | X-RAY DIFFRACTION | x_scangle_it3.17 | 2.5 | | | | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 8 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | % reflection Rfree (%) | Rfactor Rwork | Num. reflection Rwork | Rfactor Rfree error | Num. reflection all | Num. reflection obs | % reflection obs (%) |
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2.15-2.25 | 0.295 | 869 | 9.9 | 0.243 | 7887 | 0.01 | 9704 | 8756 | 90.2 | 2.25-2.36 | 0.28 | 844 | 9.3 | 0.221 | 8234 | 0.01 | 9772 | 9078 | 92.9 | 2.36-2.51 | 0.266 | 936 | 10.1 | 0.202 | 8345 | 0.009 | 9779 | 9281 | 94.9 | 2.51-2.7 | 0.245 | 928 | 9.9 | 0.191 | 8478 | 0.008 | 9759 | 9406 | 96.4 | 2.7-2.97 | 0.256 | 949 | 10 | 0.194 | 8588 | 0.008 | 9769 | 9537 | 97.6 | 2.97-3.38 | 0.235 | 928 | 9.7 | 0.191 | 8680 | 0.008 | 9758 | 9608 | 98.5 | 3.38-4.2 | 0.228 | 989 | 10.2 | 0.187 | 8734 | 0.007 | 9774 | 9723 | 99.5 | 4.2-9.99 | 0.253 | 960 | 9.9 | 0.22 | 8761 | 0.008 | 9742 | 9721 | 99.8 |
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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 | my_ion.parammy_ion.topX-RAY DIFFRACTION | 3 | water.paramwater.topX-RAY DIFFRACTION | 4 | citrate.cns.paramcitrate.cns.top | | | | | | | |
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ソフトウェア | *PLUS 名称: CNS / 分類: refinement |
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精密化 | *PLUS 最低解像度: 10 Å / % reflection Rfree: 10 % / Rfactor Rfree: 0.248 |
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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 | c_bond_d0.018 | X-RAY DIFFRACTION | c_angle_deg1.802 | X-RAY DIFFRACTION | c_mcbond_it | X-RAY DIFFRACTION | c_scbond_it | X-RAY DIFFRACTION | c_mcangle_it | X-RAY DIFFRACTION | c_scangle_it | | | | | | |
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