ソフトウェア | 名称 | バージョン | 分類 | NB |
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REFMAC | 5.2.0019精密化 | | SCALA | | データスケーリング | | PDB_EXTRACT | 1.601 | データ抽出 | | MOSFLM | | データ削減 | | CCP4 | (SCALA)データスケーリング | | SOLVE | | 位相決定 | | | |
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精密化 | 構造決定の手法: 多波長異常分散 / 解像度: 1.74→18.15 Å / Cor.coef. Fo:Fc: 0.96 / Cor.coef. Fo:Fc free: 0.948 / SU B: 4.952 / SU ML: 0.08 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R: 0.111 / ESU R Free: 0.111 立体化学のターゲット値: MAXIMUM LIKELIHOOD WITH PHASES
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.219 | 1194 | 5.1 % | RANDOM |
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Rwork | 0.179 | - | - | - |
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all | 0.182 | - | - | - |
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obs | - | 22167 | 99.43 % | - |
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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: 20.215 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 0 Å2 | 0 Å2 |
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3- | - | - | 0 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.74→18.15 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1614 | 0 | 22 | 161 | 1797 |
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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_d0.017 | 0.022 | 1674 | X-RAY DIFFRACTION | r_bond_other_d0.002 | 0.02 | 1176 | X-RAY DIFFRACTION | r_angle_refined_deg1.572 | 1.987 | 2246 | X-RAY DIFFRACTION | r_angle_other_deg0.959 | 3 | 2867 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.118 | 5 | 209 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg36.639 | 23.333 | 69 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg15.465 | 15 | 303 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg15.538 | 15 | 13 | X-RAY DIFFRACTION | r_chiral_restr0.097 | 0.2 | 263 | X-RAY DIFFRACTION | r_gen_planes_refined0.006 | 0.02 | 1818 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 335 | X-RAY DIFFRACTION | r_nbd_refined0.215 | 0.2 | 360 | X-RAY DIFFRACTION | r_nbd_other0.203 | 0.2 | 1269 | X-RAY DIFFRACTION | r_nbtor_refined0.175 | 0.2 | 793 | X-RAY DIFFRACTION | r_nbtor_other0.09 | 0.2 | 878 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.172 | 0.2 | 104 | X-RAY DIFFRACTION | r_metal_ion_refined0.087 | 0.2 | 2 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.31 | 0.2 | 14 | X-RAY DIFFRACTION | r_symmetry_vdw_other0.263 | 0.2 | 40 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.294 | 0.2 | 9 | X-RAY DIFFRACTION | r_mcbond_it2.513 | 3 | 1092 | X-RAY DIFFRACTION | r_mcbond_other0.608 | 3 | 431 | X-RAY DIFFRACTION | r_mcangle_it3.216 | 5 | 1680 | X-RAY DIFFRACTION | r_scbond_it6.114 | 8 | 656 | X-RAY DIFFRACTION | r_scangle_it8.167 | 11 | 566 | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.74→1.785 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.31 | 86 | - |
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Rwork | 0.23 | 1650 | - |
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obs | - | - | 99.31 % |
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精密化 TLS | 手法: refined / Origin x: 14.3853 Å / Origin y: 8.1884 Å / Origin z: 3.9748 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | -0.0846 Å2 | 0.0078 Å2 | -0.0147 Å2 | - | -0.007 Å2 | 0.0203 Å2 | - | - | -0.0677 Å2 |
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L | 1.7344 °2 | 0.0144 °2 | -0.5758 °2 | - | 0.7987 °2 | 0.421 °2 | - | - | 0.9833 °2 |
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S | -0.0456 Å ° | -0.0483 Å ° | -0.1762 Å ° | 0.0504 Å ° | -0.0161 Å ° | 0.0593 Å ° | 0.0455 Å ° | -0.0402 Å ° | 0.0617 Å ° |
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精密化 TLSグループ | Selection: all |
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