ソフトウェア | 名称 | バージョン | 分類 |
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SBC-Collect | | データ収集 | HKL-3000 | | データ収集 | HKL-3000 | | 位相決定 | MLPHARE | | 位相決定 | 直接法 | | モデル構築 | SHELXD | | 位相決定 | RESOLVE | | モデル構築 | Coot | | モデル構築 | REFMAC | 5.4.0078精密化 | HKL-3000 | | データ削減 | HKL-3000 | | データスケーリング | 直接法 | | 位相決定 | RESOLVE | | 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: 1.758→41.59 Å / Cor.coef. Fo:Fc: 0.964 / Cor.coef. Fo:Fc free: 0.942 / SU B: 8.699 / SU ML: 0.119 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.148 / ESU R Free: 0.143 / 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 | 0.241 | 844 | 5 % | RANDOM |
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Rwork | 0.188 | - | - | - |
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all | 0.191 | 15926 | - | - |
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obs | 0.191 | 15926 | 97.52 % | - |
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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: 19.103 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -1.23 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -2.29 Å2 | 0 Å2 |
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3- | - | - | 3.52 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.758→41.59 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1414 | 0 | 1 | 170 | 1585 |
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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 | 0.021 | 1596 | X-RAY DIFFRACTION | r_bond_other_d0.002 | 0.02 | 1040 | X-RAY DIFFRACTION | r_angle_refined_deg1.575 | 1.947 | 2182 | X-RAY DIFFRACTION | r_angle_other_deg0.981 | 3 | 2569 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.521 | 5 | 214 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg40.436 | 25.926 | 81 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg18.029 | 15 | 274 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg16.519 | 15 | 5 | X-RAY DIFFRACTION | r_chiral_restr0.091 | 0.2 | 231 | X-RAY DIFFRACTION | r_gen_planes_refined0.007 | 0.021 | 1904 | X-RAY DIFFRACTION | r_gen_planes_other0.002 | 0.02 | 313 | 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_it0.945 | 1.5 | 1004 | X-RAY DIFFRACTION | r_mcbond_other0.277 | 1.5 | 403 | X-RAY DIFFRACTION | r_mcangle_it1.652 | 2 | 1637 | X-RAY DIFFRACTION | r_scbond_it2.655 | 3 | 592 | X-RAY DIFFRACTION | r_scangle_it4.058 | 4.5 | 545 | 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: 1.758→1.803 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.294 | 49 | - |
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Rwork | 0.327 | 977 | - |
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obs | - | 1081 | 84.03 % |
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精密化 TLS | 手法: refined / Origin x: 44.5185 Å / Origin y: 45.2287 Å / Origin z: 7.6555 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.0122 Å2 | 0.0003 Å2 | -0.016 Å2 | - | 0.0499 Å2 | -0.0032 Å2 | - | - | 0.0491 Å2 |
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L | 0.3974 °2 | 0.2606 °2 | -0.0343 °2 | - | 2.1479 °2 | -1.21 °2 | - | - | 1.9805 °2 |
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S | -0.0488 Å ° | 0.0533 Å ° | -0.0814 Å ° | 0.159 Å ° | -0.0027 Å ° | -0.1748 Å ° | -0.1678 Å ° | 0.0371 Å ° | 0.0515 Å ° |
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