ソフトウェア | 名称 | 分類 |
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CNS | 精密化 | HKL-2000 | データ削減 | 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: 1.94→50 Å / Rfactor Rfree error: 0.005 / Data cutoff high absF: 1020520.69 / Data cutoff low absF: 0 / Isotropic thermal model: OVERALL / 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 | 0.25 | 2120 | 9.3 % | RANDOM; 9.3% |
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Rwork | 0.223 | - | - | - |
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obs | 0.223 | 22730 | 95.1 % | - |
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all | - | 174154 | - | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 34.93 Å2 / ksol: 0.339 e/Å3 |
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原子変位パラメータ | Biso mean: 28.8 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -3.91 Å2 | 0 Å2 | -2.44 Å2 |
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2- | - | 2.36 Å2 | 0 Å2 |
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3- | - | - | 1.54 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.29 Å | 0.25 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.19 Å | 0.16 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.94→50 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1151 | 0 | 0 | 130 | 1281 |
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拘束条件 | Refine-ID | タイプ | Dev ideal |
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X-RAY DIFFRACTION | c_bond_d1.504 | 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_deg1.4 | X-RAY DIFFRACTION | c_angle_deg_na | X-RAY DIFFRACTION | c_angle_deg_prot | X-RAY DIFFRACTION | c_dihedral_angle_d19.1 | 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_it | X-RAY DIFFRACTION | c_mcangle_it | X-RAY DIFFRACTION | c_scbond_it | X-RAY DIFFRACTION | c_scangle_it | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.94→2.06 Å / Rfactor Rfree error: 0.015 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.27 | 323 | 9.4 % |
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Rwork | 0.263 | 3096 | - |
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obs | - | - | 86.1 % |
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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.PARAM | | | |
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ソフトウェア | *PLUS 名称: CNS / バージョン: 1 / 分類: refinement |
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精密化 | *PLUS 最低解像度: 50 Å / σ(F): 0 / % reflection Rfree: 9.3 % / Rfactor obs: 0.221 / 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 Biso mean: 28.7 Å2 |
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拘束条件 | *PLUS Refine-ID | タイプ | Dev ideal |
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X-RAY DIFFRACTION | c_angle_deg1.4 | X-RAY DIFFRACTION | c_dihedral_angle_d | X-RAY DIFFRACTION | c_dihedral_angle_deg19.1 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg0.74 | | | | | |
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LS精密化 シェル | *PLUS Rfactor Rfree: 0.27 / % reflection Rfree: 9.4 % / Rfactor Rwork: 0.263 / Rfactor obs: 0.256 |
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