ソフトウェア | 名称 | バージョン | 分類 |
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AMoRE | | 位相決定 | CNS | 0.9 | 精密化 | MOSFLM | | データ削減 | CCP4 | | データスケーリング |
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精密化 | 解像度: 2.1→9.01 Å / Rfactor Rfree error: 0.008 / Data cutoff high absF: 1611838.04 / Data cutoff low absF: 0 / Isotropic thermal model: OVERALL / 交差検証法: THROUGHOUT / σ(F): 2 / 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 | 0.255 | 913 | 4.8 % | RANDOM |
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Rwork | 0.203 | - | - | - |
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all | 0.203 | 19395 | - | - |
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obs | 0.203 | 18905 | 93.1 % | - |
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 61.21 Å2 / ksol: 0.317 e/Å3 |
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原子変位パラメータ | Biso mean: 27.5 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -6.14 Å2 | 0 Å2 | -3.77 Å2 |
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2- | - | 11.94 Å2 | 0 Å2 |
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3- | - | - | -5.81 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.31 Å | 0.24 Å |
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Luzzati d res low | - | 5 Å |
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Luzzati sigma a | 0.37 Å | 0.3 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.1→9.01 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2685 | 0 | 10 | 204 | 2899 |
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拘束条件 | Refine-ID | タイプ | Dev ideal |
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X-RAY DIFFRACTION | c_bond_d0.01 | 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_deg1.6 | X-RAY DIFFRACTION | c_angle_deg_na | X-RAY DIFFRACTION | c_angle_deg_prot | X-RAY DIFFRACTION | c_dihedral_angle_d24.8 | X-RAY DIFFRACTION | c_dihedral_angle_d_na | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | X-RAY DIFFRACTION | c_improper_angle_d0.86 | 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: 2.1→2.23 Å / Rfactor Rfree error: 0.031 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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Rfree | 0.361 | 132 | 4.3 % |
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Rwork | 0.299 | 2904 | - |
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obs | - | - | 89.3 % |
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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_REP.PARAWATER.TOPX-RAY DIFFRACTION | 3 | NDP.PARNDP.TOPX-RAY DIFFRACTION | 4 | MTX.PARMTX.TOPX-RAY DIFFRACTION | 5 | ION.PARAMION.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 σ(F): 2 / % reflection Rfree: 4.8 % |
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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: 27.5 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_deg1.6 | X-RAY DIFFRACTION | c_dihedral_angle_d | X-RAY DIFFRACTION | c_dihedral_angle_deg24.8 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg0.86 | | | | | |
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LS精密化 シェル | *PLUS Rfactor Rfree: 0.361 / % reflection Rfree: 4.3 % / Rfactor Rwork: 0.299 |
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