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 | MAR345dtb | | データ収集 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | SHARP | | 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: 2.1→50 Å / Cor.coef. Fo:Fc: 0.965 / Cor.coef. Fo:Fc free: 0.946 / SU B: 13.711 / SU ML: 0.166 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R: 0.175 / ESU R Free: 0.159 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.22718 | 968 | 5 % | RANDOM |
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Rwork | 0.18782 | - | - | - |
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obs | 0.18974 | 18356 | 99.49 % | - |
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all | - | 18356 | - | - |
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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: BABINET MODEL WITH MASK |
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原子変位パラメータ | Biso mean: 51.956 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 1 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 1 Å2 | 0 Å2 |
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3- | - | - | -2 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.1→50 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1891 | 0 | 0 | 81 | 1972 |
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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_d0.018 | 0.022 | 1951 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.571 | 1.933 | 2651 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg6.248 | 5 | 226 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg38.549 | 24.255 | 94 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg17.876 | 15 | 342 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg20.291 | 15 | 8 | X-RAY DIFFRACTION | r_chiral_restr0.106 | 0.2 | 287 | X-RAY DIFFRACTION | r_gen_planes_refined0.007 | 0.021 | 1471 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.229 | 0.2 | 946 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined0.311 | 0.2 | 1361 | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.153 | 0.2 | 77 | 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_refined0.21 | 0.2 | 19 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.217 | 0.2 | 3 | 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_it0.685 | 1.5 | 1143 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it1.226 | 2 | 1866 | X-RAY DIFFRACTION | r_scbond_it2.116 | 3 | 808 | X-RAY DIFFRACTION | r_scangle_it3.111 | 4.5 | 785 | 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: 2.1→2.213 Å / Total num. of bins used: 10
| Rfactor | 反射数 | %反射 |
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Rfree | 0.313 | 144 | - |
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Rwork | 0.283 | 2605 | - |
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obs | - | - | 98.71 % |
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精密化 TLS | 手法: refined / Origin x: 25.6017 Å / Origin y: 8.9621 Å / Origin z: 0.0168 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | -0.2745 Å2 | 0.0424 Å2 | -0.0472 Å2 | - | -0.0786 Å2 | 0.0965 Å2 | - | - | -0.2118 Å2 |
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L | 4.5907 °2 | -1.3996 °2 | -1.2989 °2 | - | 2.4769 °2 | -0.139 °2 | - | - | 3.6555 °2 |
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S | -0.0939 Å ° | 0.4604 Å ° | 0.159 Å ° | 0.1608 Å ° | 0.0278 Å ° | -0.1274 Å ° | -0.1857 Å ° | 0.2804 Å ° | 0.0662 Å ° |
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