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-3000 | | データ削減 | HKL-3000 | | データスケーリング | HKL-3000 | | 位相決定 | |
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精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 1.9→57.26 Å / Cor.coef. Fo:Fc: 0.964 / Cor.coef. Fo:Fc free: 0.954 / SU B: 5.948 / SU ML: 0.09 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 0.145 / ESU R Free: 0.127 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 | 0.19589 | 2417 | 5 % | RANDOM |
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Rwork | 0.1676 | - | - | - |
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obs | 0.16908 | 45458 | 96.24 % | - |
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all | - | 45458 | - | - |
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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: 21.654 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.87 Å2 | 0 Å2 | 0.73 Å2 |
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2- | - | 0.3 Å2 | 0 Å2 |
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3- | - | - | -0.64 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.9→57.26 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4565 | 0 | 0 | 413 | 4978 |
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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 | 4685 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.02 | 3126 | X-RAY DIFFRACTION | r_angle_refined_deg1.364 | 1.938 | 6369 | X-RAY DIFFRACTION | r_angle_other_deg0.937 | 3.002 | 7650 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.253 | 5 | 563 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg34.845 | 25.238 | 231 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg14.192 | 15 | 814 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg16.478 | 15 | 19 | X-RAY DIFFRACTION | r_chiral_restr0.084 | 0.2 | 696 | X-RAY DIFFRACTION | r_gen_planes_refined0.005 | 0.02 | 5176 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 891 | X-RAY DIFFRACTION | r_nbd_refined0.226 | 0.2 | 1057 | X-RAY DIFFRACTION | r_nbd_other0.2 | 0.2 | 3314 | X-RAY DIFFRACTION | r_nbtor_refined0.181 | 0.2 | 2242 | X-RAY DIFFRACTION | r_nbtor_other0.088 | 0.2 | 2250 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.174 | 0.2 | 323 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.264 | 0.2 | 10 | X-RAY DIFFRACTION | r_symmetry_vdw_other0.208 | 0.2 | 25 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.131 | 0.2 | 15 | X-RAY DIFFRACTION | r_mcbond_it1.212 | 1.5 | 3638 | X-RAY DIFFRACTION | r_mcbond_other0.21 | 1.5 | 1128 | X-RAY DIFFRACTION | r_mcangle_it1.444 | 2 | 4587 | X-RAY DIFFRACTION | r_scbond_it2.502 | 3 | 2217 | X-RAY DIFFRACTION | r_scangle_it3.536 | 4.5 | 1782 | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.9→1.95 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.294 | 154 | - |
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Rwork | 0.213 | 2875 | - |
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obs | - | 3029 | 83.56 % |
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精密化 TLS | 手法: refined / Origin x: 8.584 Å / Origin y: 14.513 Å / Origin z: 67.403 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.0206 Å2 | -0.0131 Å2 | 0.0138 Å2 | - | -0.0703 Å2 | -0.025 Å2 | - | - | -0.0693 Å2 |
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L | 0.6695 °2 | 0.0063 °2 | -0.1498 °2 | - | 0.4521 °2 | -0.146 °2 | - | - | 0.3117 °2 |
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S | 0.007 Å ° | -0.0181 Å ° | 0.0397 Å ° | -0.0343 Å ° | -0.0007 Å ° | -0.0108 Å ° | 0.0169 Å ° | 0.0082 Å ° | -0.0064 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 | AA2 - 50 | 2 - 50 | 2 | X-RAY DIFFRACTION | 1 | AA51 - 100 | 51 - 100 | 3 | X-RAY DIFFRACTION | 1 | AA101 - 142 | 101 - 142 | 4 | X-RAY DIFFRACTION | 1 | BB1 - 50 | 1 - 50 | 5 | X-RAY DIFFRACTION | 1 | BB51 - 100 | 51 - 100 | 6 | X-RAY DIFFRACTION | 1 | BB101 - 142 | 101 - 142 | 7 | X-RAY DIFFRACTION | 1 | CC2 - 50 | 2 - 50 | 8 | X-RAY DIFFRACTION | 1 | CC51 - 100 | 51 - 100 | 9 | X-RAY DIFFRACTION | 1 | CC101 - 141 | 101 - 141 | 10 | X-RAY DIFFRACTION | 1 | DD1 - 50 | 1 - 50 | 11 | X-RAY DIFFRACTION | 1 | DD51 - 100 | 51 - 100 | 12 | X-RAY DIFFRACTION | 1 | DD101 - 142 | 101 - 142 | | | | | | | | | | | | | | | | | | | | | | | | |
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