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 | CrystalClear | | データ収集 | CrystalClear | | データ削減 | CrystalClear | | データスケーリング | PHASER | | 位相決定 | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: PDB ENTRY 1HUL 解像度: 2.5→15.09 Å / Cor.coef. Fo:Fc: 0.926 / Cor.coef. Fo:Fc free: 0.906 / SU B: 20.992 / SU ML: 0.264 / Isotropic thermal model: Isotropic / 交差検証法: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R Free: 0.332 / 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 | 0.2401 | 345 | 5.2 % | RANDOM |
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Rwork | 0.21346 | - | - | - |
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all | 0.21483 | 6951 | - | - |
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obs | 0.21483 | 6311 | 94.6 % | - |
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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: BABINET MODEL WITH MASK |
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原子変位パラメータ | Biso mean: 27.497 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.16 Å2 | 0 Å2 | -0.14 Å2 |
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2- | - | -0.05 Å2 | 0 Å2 |
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3- | - | - | -0.14 Å2 |
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Refine analyze | Luzzati coordinate error free: 0.386 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.5→15.09 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1721 | 0 | 0 | 74 | 1795 |
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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 | 1747 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.915 | 1.973 | 2354 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg7.718 | 5 | 209 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg37.052 | 23.605 | 86 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg24.55 | 15 | 344 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg24.764 | 15 | 18 | X-RAY DIFFRACTION | r_chiral_restr0.126 | 0.2 | 275 | X-RAY DIFFRACTION | r_gen_planes_refined0.006 | 0.02 | 1280 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.286 | 0.3 | 817 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined0.329 | 0.5 | 1160 | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.296 | 0.5 | 100 | 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_refined0.338 | 0.3 | 48 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.29 | 0.5 | 14 | 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_it1.278 | 2 | 1078 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it2.154 | 3 | 1703 | X-RAY DIFFRACTION | r_scbond_it1.248 | 2 | 731 | X-RAY DIFFRACTION | r_scangle_it1.961 | 3 | 651 | X-RAY DIFFRACTION | r_rigid_bond_restr | | | X-RAY DIFFRACTION | r_sphericity_free | | | X-RAY DIFFRACTION | r_sphericity_bonded | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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Refine LS restraints NCS | Dom-ID: 1 / Auth asym-ID: A / Ens-ID: 1 / Refine-ID: X-RAY DIFFRACTION 数 | タイプ | Rms dev position (Å) | Weight position |
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412 | tight positional0.12 | 0.05 | 422 | loose positional0.6 | 5 | 412 | tight thermal0.24 | 0.5 | 422 | loose thermal2.15 | 10 | | | | |
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LS精密化 シェル | 解像度: 2.5→2.565 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.355 | 24 | - |
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Rwork | 0.311 | 458 | - |
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obs | - | - | 94.14 % |
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