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 | HKL-2000 | | データ削減 | SCALEPACK | | データスケーリング | SHELXD | | 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: 1.02→15 Å / Cor.coef. Fo:Fc: 0.978 / Cor.coef. Fo:Fc free: 0.974 / SU B: 0.264 / SU ML: 0.014 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R: 0.022 / ESU R Free: 0.021 / 立体化学のターゲット値: ENGH & HUBER / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.139 | 1056 | 2 % | RANDOM |
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Rwork | 0.129 | - | - | - |
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obs | 0.129 | 51313 | 91.2 % | - |
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all | - | 51268 | - | - |
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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: 10.4 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.08 Å2 | 0 Å2 | 0.13 Å2 |
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2- | - | -0.07 Å2 | 0 Å2 |
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3- | - | - | 0 Å2 |
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Refine analyze | | Free | Obs |
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Luzzati coordinate error | 0.021 Å | 0.022 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.02→15 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 914 | 0 | 4 | 220 | 1138 |
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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_d0.011 | 0.021 | 959 | X-RAY DIFFRACTION | r_bond_other_d0 | 0.02 | 889 | X-RAY DIFFRACTION | r_angle_refined_deg1.33 | 1.951 | 1293 | X-RAY DIFFRACTION | r_angle_other_deg0.674 | 3 | 2061 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg14.959 | 5 | 115 | 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_restr0.081 | 0.2 | 140 | X-RAY DIFFRACTION | r_gen_planes_refined0.008 | 0.02 | 1053 | X-RAY DIFFRACTION | r_gen_planes_other0.004 | 0.02 | 205 | X-RAY DIFFRACTION | r_nbd_refined0.22 | 0.2 | 190 | X-RAY DIFFRACTION | r_nbd_other0.269 | 0.2 | 1005 | X-RAY DIFFRACTION | r_nbtor_refined | | | X-RAY DIFFRACTION | r_nbtor_other0.092 | 0.2 | 514 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.117 | 0.2 | 113 | 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_refined0.198 | 0.2 | 14 | X-RAY DIFFRACTION | r_symmetry_vdw_other0.293 | 0.2 | 60 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.137 | 0.2 | 37 | X-RAY DIFFRACTION | r_symmetry_hbond_other | | | X-RAY DIFFRACTION | r_mcbond_it2.149 | 3 | 571 | X-RAY DIFFRACTION | r_mcbond_other | | | X-RAY DIFFRACTION | r_mcangle_it3.197 | 6 | 912 | X-RAY DIFFRACTION | r_scbond_it3.985 | 8 | 388 | X-RAY DIFFRACTION | r_scangle_it5.417 | 8 | 380 | X-RAY DIFFRACTION | r_rigid_bond_restr1.351 | 2 | 959 | X-RAY DIFFRACTION | r_sphericity_free6.679 | 5 | 220 | X-RAY DIFFRACTION | r_sphericity_bonded5.154 | 5 | 939 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 1.02→1.05 Å / Total num. of bins used: 20 / | Rfactor | 反射数 |
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Rfree | 0.202 | 65 |
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Rwork | 0.155 | 3584 |
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