ソフトウェア | 名称 | バージョン | 分類 |
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DENZO | | データ削減 | SCALEPACK | | データスケーリング | AMoRE | | 位相決定 | REFMAC | 5 | 精密化 |
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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 1AWC 解像度: 2.031→20 Å / Cor.coef. Fo:Fc: 0.945 / Cor.coef. Fo:Fc free: 0.916 / SU B: 7.445 / SU ML: 0.211 / 交差検証法: THROUGHOUT / σ(F): 0 / σ(I): 2 / ESU R: 0.209 / ESU R Free: 0.18 / 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 | 0.22971 | 1140 | 10.3 % | RANDOM |
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Rwork | 0.17917 | - | - | - |
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obs | 0.18432 | 9924 | 99.45 % | - |
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all | - | 11091 | - | - |
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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: 17.984 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 1.3 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -0.51 Å2 | 0 Å2 |
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3- | - | - | -0.79 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.031→20 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1194 | 0 | 18 | 178 | 1390 |
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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_d0.022 | 0.021 | 1200 | X-RAY DIFFRACTION | r_bond_other_d | | | X-RAY DIFFRACTION | r_angle_refined_deg1.926 | 1.969 | 1639 | X-RAY DIFFRACTION | r_angle_other_deg | | | X-RAY DIFFRACTION | r_dihedral_angle_1_deg4.097 | 3 | 162 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg14.959 | 15 | 189 | X-RAY DIFFRACTION | r_chiral_restr0.131 | 0.2 | 189 | X-RAY DIFFRACTION | r_gen_planes_refined0.009 | 0.02 | 906 | X-RAY DIFFRACTION | r_gen_planes_other | | | X-RAY DIFFRACTION | r_nbd_refined0.271 | 0.3 | 668 | X-RAY DIFFRACTION | r_nbd_other | | | X-RAY DIFFRACTION | r_nbtor_other | | | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.185 | 0.5 | 121 | X-RAY DIFFRACTION | r_xyhbond_nbd_other | | | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.277 | 0.3 | 43 | X-RAY DIFFRACTION | r_symmetry_vdw_other | | | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.155 | 0.5 | 12 | X-RAY DIFFRACTION | r_symmetry_hbond_other | | | X-RAY DIFFRACTION | r_mcbond_it1.243 | 1.5 | 783 | X-RAY DIFFRACTION | r_mcangle_it2.047 | 2 | 1245 | X-RAY DIFFRACTION | r_scbond_it3.565 | 3 | 417 | X-RAY DIFFRACTION | r_scangle_it5.372 | 4.5 | 394 | 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: 2.031→2.083 Å / Total num. of bins used: 20 / | Rfactor | 反射数 |
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Rfree | 0.294 | 54 |
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Rwork | 0.197 | 685 |
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精密化 | *PLUS 最高解像度: 2.03 Å / 最低解像度: 20 Å / Rfactor Rfree: 0.23 / Rfactor Rwork: 0.184 |
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溶媒の処理 | *PLUS |
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原子変位パラメータ | *PLUS |
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拘束条件 | *PLUS Refine-ID | タイプ | Dev ideal |
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X-RAY DIFFRACTION | r_bond_d0.022 | X-RAY DIFFRACTION | r_angle_d | X-RAY DIFFRACTION | r_angle_deg1.926 | | | |
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