ソフトウェア | 名称 | バージョン | 分類 |
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CBASS | | データ収集 | HKL2Map | | モデル構築 | REFMAC | 5.5.0072精密化 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | HKL2Map | | 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: 1.58→29.5 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.943 / SU B: 1.585 / SU ML: 0.057 / Isotropic thermal model: isotropic / 交差検証法: THROUGHOUT / ESU R: 0.095 / ESU R Free: 0.09 / 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 | 0.21252 | 3175 | 5.1 % | RANDOM |
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Rwork | 0.19139 | - | - | - |
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obs | 0.19246 | 59447 | 96.86 % | - |
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all | - | 62650 | - | - |
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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 mean: 22.033 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: 1.58→29.5 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3511 | 0 | 25 | 490 | 4026 |
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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_d0.007 | 0.021 | 3628 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.073 | 1.923 | 4926 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.848 | 5 | 439 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg32.692 | 24.456 | 193 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg12.174 | 15 | 559 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg10.178 | 15 | 20 | X-RAY DIFFRACTION | r_chiral_restr0.073 | 0.2 | 516 | X-RAY DIFFRACTION | r_gen_planes_refined0.004 | 0.021 | 2859 | 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_it0.487 | 1.5 | 2196 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it0.977 | 2 | 3521 | X-RAY DIFFRACTION | r_scbond_it1.644 | 3 | 1432 | X-RAY DIFFRACTION | r_scangle_it2.583 | 4.5 | 1405 | 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: 1.576→1.617 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.267 | 191 | - |
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Rwork | 0.237 | 3453 | - |
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obs | - | - | 76.68 % |
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