| ソフトウェア | | 名称 | バージョン | 分類 |
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| ADSC | Quantum| データ収集 | | SOLVE | | 位相決定 | | CNS | 1.2 | 精密化 | | MOSFLM | | データ削減 | | SCALA | | データスケーリング | |
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| 精密化 | 構造決定の手法: 多波長異常分散 / 解像度: 2.92→57.77 Å / Rfactor Rfree error: 0.007 / Data cutoff high absF: 2498555.22 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 0 / 詳細: BULK SOLVENT MODEL USED
| Rfactor | 反射数 | %反射 | Selection details |
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| Rfree | 0.283 | 1514 | 10.2 % | RANDOM |
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| Rwork | 0.24 | - | - | - |
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| obs | 0.24 | 14899 | 99.4 % | - |
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| 溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 75.376 Å2 / ksol: 0.35 e/Å3 |
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| 原子変位パラメータ | Biso mean: 94.7 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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| 1- | 15.01 Å2 | 0 Å2 | 0 Å2 |
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| 2- | - | 15.01 Å2 | 0 Å2 |
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| 3- | - | - | -30.02 Å2 |
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| Refine analyze | | Free | Obs |
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| Luzzati coordinate error | 0.51 Å | 0.44 Å |
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| Luzzati d res low | - | 5 Å |
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| Luzzati sigma a | 0.87 Å | 0.71 Å |
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| 精密化ステップ | サイクル: LAST / 解像度: 2.92→57.77 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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| 原子数 | 2980 | 0 | 0 | 19 | 2999 |
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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_d| 0.01 | | | X-RAY DIFFRACTION | c_angle_deg| 1.6 | | | X-RAY DIFFRACTION | c_dihedral_angle_d| 23.1 | | | X-RAY DIFFRACTION | c_improper_angle_d| 0.94 | | | X-RAY DIFFRACTION | c_mcbond_it| 2.8 | 1.5 | | X-RAY DIFFRACTION | c_mcangle_it| 4.8 | 2 | | X-RAY DIFFRACTION | c_scbond_it| 3.5 | 2 | | X-RAY DIFFRACTION | c_scangle_it| 5.53 | 2.5 | | | | | | | | |
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| LS精密化 シェル | 解像度: 2.92→3.1 Å / Rfactor Rfree error: 0.028 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
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| Rfree | 0.452 | 268 | 10.9 % |
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| Rwork | 0.381 | 2183 | - |
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| obs | - | - | 99.6 % |
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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.top| X-RAY DIFFRACTION | 2 | water_rep.paramion.top| X-RAY DIFFRACTION | 3 | ion.paramadp.top| X-RAY DIFFRACTION | 4 | adp.param| glycerol-hepes.top | | X-RAY DIFFRACTION | 5 | glycerol-hepes.param.txt | water.top | | | | | | | |
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