ソフトウェア | 名称 | バージョン | 分類 |
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MAR345dtb | | データ収集 | AMoRE | | 位相決定 | REFMAC | 5.2.0019精密化 | AUTOMAR | | データ削減 | SCALEPACK | | データスケーリング | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: Fiber model built in INSIGHTII software 解像度: 2.87→28.53 Å / Cor.coef. Fo:Fc: 0.923 / Cor.coef. Fo:Fc free: 0.91 / SU B: 17.29 / SU ML: 0.33 / Isotropic thermal model: Isotropic / 交差検証法: THROUGHOUT / ESU R Free: 0.105 / 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 | 0.27469 | 63 | 5.2 % | RANDOM |
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Rwork | 0.26146 | - | - | - |
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obs | 0.26212 | 1160 | 91.2 % | - |
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all | - | 1365 | - | - |
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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: 39.728 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -16.39 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -16.39 Å2 | 0 Å2 |
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3- | - | - | 32.77 Å2 |
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Refine analyze | Luzzati coordinate error obs: 0.635 Å |
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精密化ステップ | サイクル: LAST / 解像度: 2.87→28.53 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 0 | 404 | 3 | 11 | 418 |
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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_d0.025 | 0.021 | 452 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg3.964 | 3 | 694 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_2_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_3_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_4_deg | | | X-RAY DIFFRACTION | r_chiral_restr0.227 | 0.2 | 78 | X-RAY DIFFRACTION | r_gen_planes_refined0.018 | 0.02 | 210 | 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_it | | | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it | | | X-RAY DIFFRACTION | r_scbond_it5.568 | 3 | 452 | X-RAY DIFFRACTION | r_scangle_it7.405 | 4.5 | 694 | 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: 2.873→2.947 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.933 | 6 | - |
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Rwork | 0.682 | 88 | - |
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obs | - | 91 | 100 % |
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