ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.2.0019精密化 | SBC-Collect | | データ収集 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 2→67.12 Å / Cor.coef. Fo:Fc: 0.953 / Cor.coef. Fo:Fc free: 0.922 / SU B: 7.241 / SU ML: 0.105 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 0.16 / ESU R Free: 0.154 立体化学のターゲット値: MAXIMUM LIKELIHOOD WITH PHASES 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.23484 | 1402 | 5 % | RANDOM |
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Rwork | 0.18737 | - | - | - |
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all | 0.1897 | 26375 | - | - |
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obs | 0.1897 | 26375 | 97.54 % | - |
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溶媒の処理 | イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.2 Å / 溶媒モデル: MASK |
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原子変位パラメータ | Biso mean: 21.917 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.23 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0.25 Å2 | 0 Å2 |
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3- | - | - | -0.02 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.04 Å | 0.035 Å |
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Luzzati d res low | - | 6 Å |
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Luzzati sigma a | 0.5 Å | 0.34 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2→67.12 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2466 | 0 | 6 | 223 | 2695 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
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X-RAY DIFFRACTION | r_bond_refined_d0.013 | 0.022 | 2534 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.02 | 1746 | X-RAY DIFFRACTION | r_angle_refined_deg1.419 | 1.985 | 3433 | X-RAY DIFFRACTION | r_angle_other_deg0.945 | 3 | 4249 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.652 | 5 | 309 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg35.466 | 23.879 | 116 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg15.092 | 15 | 437 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg16.744 | 15 | 16 | X-RAY DIFFRACTION | r_chiral_restr0.08 | 0.2 | 377 | X-RAY DIFFRACTION | r_gen_planes_refined0.005 | 0.02 | 2790 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 520 | X-RAY DIFFRACTION | r_nbd_refined0.22 | 0.2 | 532 | X-RAY DIFFRACTION | r_nbd_other0.195 | 0.2 | 1780 | X-RAY DIFFRACTION | r_nbtor_refined0.179 | 0.2 | 1199 | X-RAY DIFFRACTION | r_nbtor_other0.088 | 0.2 | 1306 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.16 | 0.2 | 163 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.183 | 0.2 | 12 | X-RAY DIFFRACTION | r_symmetry_vdw_other0.324 | 0.2 | 47 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.17 | 0.2 | 14 | X-RAY DIFFRACTION | r_mcbond_it1.255 | 1.5 | 1896 | X-RAY DIFFRACTION | r_mcbond_other0.205 | 1.5 | 626 | X-RAY DIFFRACTION | r_mcangle_it1.413 | 2 | 2466 | X-RAY DIFFRACTION | r_scbond_it2.107 | 3 | 1133 | X-RAY DIFFRACTION | r_scangle_it3.018 | 4.5 | 966 | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2→2.052 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.309 | 103 | - |
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Rwork | 0.225 | 1635 | - |
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obs | - | 1738 | 83.28 % |
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精密化 TLS | 手法: refined / Origin x: 19.121 Å / Origin y: 29.755 Å / Origin z: 16.872 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | -0.0424 Å2 | -0.0072 Å2 | 0.0031 Å2 | - | 0.0039 Å2 | 0.0043 Å2 | - | - | -0.0748 Å2 |
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L | 0.5191 °2 | -0.102 °2 | 0.436 °2 | - | 0.7212 °2 | -0.7831 °2 | - | - | 1.3818 °2 |
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S | 0.0106 Å ° | -0.0799 Å ° | -0.0052 Å ° | 0.0725 Å ° | 0.0137 Å ° | -0.0277 Å ° | -0.0368 Å ° | -0.0925 Å ° | -0.0244 Å ° |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Auth asym-ID | Label asym-ID | Auth seq-ID | Label seq-ID |
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1 | X-RAY DIFFRACTION | 1 | AA5 - 31 | 5 - 31 | 2 | X-RAY DIFFRACTION | 1 | AA35 - 60 | 35 - 60 | 3 | X-RAY DIFFRACTION | 1 | AA61 - 100 | 61 - 100 | 4 | X-RAY DIFFRACTION | 1 | AA101 - 180 | 101 - 180 | 5 | X-RAY DIFFRACTION | 1 | AA181 - 240 | 181 - 240 | 6 | X-RAY DIFFRACTION | 1 | AA241 - 286 | 241 - 286 | 7 | X-RAY DIFFRACTION | 1 | AA287 - 320 | 287 - 320 | | | | | | | | | | | | | | |
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