ソフトウェア | 名称 | バージョン | 分類 | NB |
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MOSFLM | 3.3.9データ削減 | | SCALA | 3.3.9データスケーリング | | REFMAC | | 精密化 | | PDB_EXTRACT | 3.005 | データ抽出 | | MAR345dtb | | データ収集 | | SHELXS | | 位相決定 | | | |
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精密化 | 構造決定の手法: 単一同系置換・異常分散 / 解像度: 1.93→30 Å / Cor.coef. Fo:Fc: 0.934 / Cor.coef. Fo:Fc free: 0.889 / WRfactor Rfree: 0.216 / WRfactor Rwork: 0.178 / Occupancy max: 1 / Occupancy min: 0 / FOM work R set: 0.843 / SU B: 9.072 / SU ML: 0.116 / SU R Cruickshank DPI: 0.184 / SU Rfree: 0.162 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R: 0.196 / ESU R Free: 0.169 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.24678 | 368 | 4.6 % | RANDOM |
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Rwork | 0.20506 | - | - | - |
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obs | 0.20686 | 7667 | 99.41 % | - |
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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: 1.4 Å / 溶媒モデル: MASK |
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原子変位パラメータ | Biso max: 44.38 Å2 / Biso mean: 9.705 Å2 / Biso min: 2 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.93→30 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 877 | 0 | 7 | 61 | 945 |
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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_d0.009 | 0.022 | 873 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.241 | 1.959 | 1186 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.215 | 5 | 117 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg34.258 | 22.188 | 32 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg13.607 | 15 | 140 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg20.317 | 15 | 9 | X-RAY DIFFRACTION | r_chiral_restr0.08 | 0.2 | 146 | X-RAY DIFFRACTION | r_gen_planes_refined0.006 | 0.021 | 643 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined | | | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined | | | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined | | | X-RAY DIFFRACTION | r_xyhbond_nbd_other | | | X-RAY DIFFRACTION | r_metal_ion_refined | | | X-RAY DIFFRACTION | r_metal_ion_other | | | X-RAY DIFFRACTION | r_symmetry_vdw_refined | | | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined | | | X-RAY DIFFRACTION | r_symmetry_hbond_other | | | X-RAY DIFFRACTION | r_symmetry_metal_ion_refined | | | X-RAY DIFFRACTION | r_symmetry_metal_ion_other | | | X-RAY DIFFRACTION | r_mcbond_it0.515 | 1.5 | 580 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it0.977 | 2 | 930 | X-RAY DIFFRACTION | r_scbond_it1.726 | 3 | 293 | X-RAY DIFFRACTION | r_scangle_it2.994 | 4.5 | 256 | X-RAY DIFFRACTION | r_rigid_bond_restr | | | X-RAY DIFFRACTION | r_sphericity_free | | | X-RAY DIFFRACTION | r_sphericity_bonded | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.931→1.981 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.338 | 20 | - |
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Rwork | 0.23 | 559 | - |
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obs | - | - | 99.66 % |
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精密化 TLS | 手法: refined / Origin x: 7.344 Å / Origin y: 8.848 Å / Origin z: 39.305 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.033 Å2 | -0.014 Å2 | -0.006 Å2 | - | 0.067 Å2 | -0.0108 Å2 | - | - | 0.0714 Å2 |
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L | 1.38 °2 | 0.8472 °2 | -0.0509 °2 | - | 2.0258 °2 | -0.2018 °2 | - | - | 1.5131 °2 |
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S | -0.0338 Å ° | 0.0231 Å ° | -0.0412 Å ° | 0.0262 Å ° | -0.0239 Å ° | -0.1766 Å ° | 0.019 Å ° | 0.1083 Å ° | 0.0577 Å ° |
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