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 | HKL-3000 | | 位相決定 | SHELXE | | モデル構築 | SOLVE | | 位相決定 | RESOLVE | | 位相決定 | ARP/wARP | | モデル構築 | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 1.95→79.06 Å / Cor.coef. Fo:Fc: 0.949 / Cor.coef. Fo:Fc free: 0.922 / SU B: 6.386 / SU ML: 0.097 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 0.151 / ESU R Free: 0.148 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 | 0.24521 | 1091 | 5 % | RANDOM |
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Rwork | 0.19965 | - | - | - |
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obs | 0.20187 | 20605 | 99.44 % | - |
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all | - | 20605 | - | - |
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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: 26.353 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.87 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0.35 Å2 | 0 Å2 |
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3- | - | - | -1.23 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: 1.95→79.06 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1640 | 0 | 47 | 208 | 1895 |
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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_d0.015 | 0.022 | 1708 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.02 | 1183 | X-RAY DIFFRACTION | r_angle_refined_deg1.38 | 1.995 | 2297 | X-RAY DIFFRACTION | r_angle_other_deg0.88 | 3 | 2887 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.156 | 5 | 203 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg38.826 | 24.167 | 72 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg14.54 | 15 | 320 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg8.087 | 15 | 8 | X-RAY DIFFRACTION | r_chiral_restr0.084 | 0.2 | 246 | X-RAY DIFFRACTION | r_gen_planes_refined0.006 | 0.02 | 1813 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 345 | X-RAY DIFFRACTION | r_nbd_refined0.227 | 0.2 | 348 | X-RAY DIFFRACTION | r_nbd_other0.182 | 0.2 | 1205 | X-RAY DIFFRACTION | r_nbtor_refined0.182 | 0.2 | 825 | X-RAY DIFFRACTION | r_nbtor_other0.086 | 0.2 | 884 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.157 | 0.2 | 164 | X-RAY DIFFRACTION | r_metal_ion_refined0.128 | 0.2 | 1 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.322 | 0.2 | 10 | X-RAY DIFFRACTION | r_symmetry_vdw_other0.191 | 0.2 | 43 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.261 | 0.2 | 15 | X-RAY DIFFRACTION | r_mcbond_it1.37 | 1.5 | 1259 | X-RAY DIFFRACTION | r_mcbond_other0.225 | 1.5 | 414 | X-RAY DIFFRACTION | r_mcangle_it1.546 | 2 | 1634 | X-RAY DIFFRACTION | r_scbond_it2.738 | 3 | 794 | X-RAY DIFFRACTION | r_scangle_it3.664 | 4.5 | 663 | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.95→2.001 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.329 | 70 | - |
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Rwork | 0.226 | 1435 | - |
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obs | - | 1505 | 97.16 % |
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精密化 TLS | 手法: refined / Origin x: 19.717 Å / Origin y: -6.191 Å / Origin z: 19.822 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | -0.0025 Å2 | 0.0323 Å2 | -0.0031 Å2 | - | -0.0114 Å2 | -0.0002 Å2 | - | - | -0.1265 Å2 |
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L | 0.4149 °2 | 0.0791 °2 | 0.3251 °2 | - | 0.47 °2 | 0.6724 °2 | - | - | 2.9391 °2 |
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S | 0.0489 Å ° | 0.0554 Å ° | -0.0276 Å ° | 0.0555 Å ° | 0.0373 Å ° | -0.0464 Å ° | 0.0528 Å ° | 0.0507 Å ° | -0.0862 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 | AA3 - 40 | 3 - 40 | 2 | X-RAY DIFFRACTION | 1 | AA41 - 70 | 41 - 70 | 3 | X-RAY DIFFRACTION | 1 | AA71 - 105 | 71 - 105 | 4 | X-RAY DIFFRACTION | 1 | BB3 - 40 | 3 - 40 | 5 | X-RAY DIFFRACTION | 1 | BB41 - 70 | 41 - 70 | 6 | X-RAY DIFFRACTION | 1 | BB71 - 103 | 71 - 103 | | | | | | | | | | | | |
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