ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.1.24精密化 | DENZO | | データ削減 | SCALEPACK | | データスケーリング | SOLVE | | 位相決定 | |
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精密化 | 構造決定の手法: 多波長異常分散 / 解像度: 1.1→20 Å / Cor.coef. Fo:Fc: 0.97 / Cor.coef. Fo:Fc free: 0.967 / SU B: 0.368 / SU ML: 0.018 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.033 / ESU R Free: 0.032 / 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 | 0.14987 | 1256 | 5.1 % | RANDOM |
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Rwork | 0.13294 | - | - | - |
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obs | 0.13381 | 23567 | 83.87 % | - |
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all | - | 23567 | - | - |
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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: 11.149 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.6 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -0.01 Å2 | 0 Å2 |
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3- | - | - | 0.61 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.032 Å | 0.033 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.1→20 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 607 | 0 | 40 | 103 | 750 |
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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_d0.014 | 0.021 | 642 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.501 | 2 | 860 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg4.737 | 5 | 78 | 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_restr0.096 | 0.2 | 100 | X-RAY DIFFRACTION | r_gen_planes_refined0.009 | 0.02 | 495 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.218 | 0.2 | 343 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_refined | | | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.359 | 0.2 | 60 | X-RAY DIFFRACTION | r_xyhbond_nbd_other | | | X-RAY DIFFRACTION | r_metal_ion_refined0.18 | 0.2 | 20 | X-RAY DIFFRACTION | r_metal_ion_other | | | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.263 | 0.2 | 49 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.108 | 0.2 | 18 | X-RAY DIFFRACTION | r_symmetry_hbond_other | | | X-RAY DIFFRACTION | r_mcbond_it1.498 | 1.5 | 389 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it2.341 | 2 | 632 | X-RAY DIFFRACTION | r_scbond_it2.964 | 3 | 253 | X-RAY DIFFRACTION | r_scangle_it4.212 | 4.5 | 228 | X-RAY DIFFRACTION | r_rigid_bond_restr1.404 | 2 | 642 | X-RAY DIFFRACTION | r_sphericity_free5.72 | 2 | 113 | X-RAY DIFFRACTION | r_sphericity_bonded3.66 | 2 | 637 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.1→1.129 Å / Total num. of bins used: 20 / | Rfactor | 反射数 |
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Rfree | 0.147 | 39 |
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Rwork | 0.168 | 717 |
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