ソフトウェア | 名称 | バージョン | 分類 |
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SHARP | | 位相決定 | CNS | 0.9 | 精密化 | MOSFLM | | データ削減 | CCP4 | (SCALA)データスケーリング | |
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精密化 | 構造決定の手法: 多重同系置換 / 解像度: 2→19.61 Å / Rfactor Rfree error: 0.008 / Data cutoff high absF: 2430737.92 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 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 | 0.236 | 981 | 4.9 % | RANDOM |
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Rwork | 0.213 | - | - | - |
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obs | 0.213 | 20176 | 99.8 % | - |
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all | - | 21158 | - | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 42.19 Å2 / ksol: 0.343 e/Å3 |
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原子変位パラメータ | Biso mean: 22.4 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 | 0.27 Å | 0.23 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.12 Å | 0.07 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2→19.61 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1774 | 0 | 28 | 122 | 1924 |
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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_d0.005 | | 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_deg1.3 | | X-RAY DIFFRACTION | c_angle_deg_na | | X-RAY DIFFRACTION | c_angle_deg_prot | | X-RAY DIFFRACTION | c_dihedral_angle_d22.3 | | X-RAY DIFFRACTION | c_dihedral_angle_d_na | | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | | X-RAY DIFFRACTION | c_improper_angle_d0.84 | | X-RAY DIFFRACTION | c_improper_angle_d_na | | X-RAY DIFFRACTION | c_improper_angle_d_prot | | X-RAY DIFFRACTION | c_mcbond_it0.6 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it1.03 | 2 | X-RAY DIFFRACTION | c_scbond_it0.9 | 2 | X-RAY DIFFRACTION | c_scangle_it1.42 | 2.5 | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2→2.04 Å / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2574 | 56 | 5 % |
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Rwork | 0.2092 | 3124 | - |
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obs | - | 1022 | - |
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Xplor file | Refine-ID | Serial no | Param file | Topol file |
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X-RAY DIFFRACTION | 1 | PROTEIN_REP.PAPROTEIN.TOPX-RAY DIFFRACTION | 2 | WATER.PARAMWATER.TOPX-RAY DIFFRACTION | 3 | ADP_XPLOR.PARADP_XPLOR.TOPX-RAY DIFFRACTION | 4 | MG_XPLOR.PMG_XPLOR.TOP | | | | | | | |
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ソフトウェア | *PLUS 名称: CNS / バージョン: 0.9 / 分類: refinement |
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精密化 | *PLUS 最低解像度: 19.6 Å / Num. reflection all: 19195 |
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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_dihedral_angle_d | X-RAY DIFFRACTION | c_dihedral_angle_deg22.3 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg0.84 | | | | |
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