ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.8.0267精密化 | REFMAC | 5.8.0267精密化 | Aimless | | データスケーリング | XDS | | データ削減 | pointless | | データスケーリング | SHELX | | 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: 2.598→46.791 Å / Cor.coef. Fo:Fc: 0.95 / Cor.coef. Fo:Fc free: 0.93 / WRfactor Rfree: 0.256 / WRfactor Rwork: 0.209 / SU B: 17.956 / SU ML: 0.332 / Average fsc free: 0.7285 / Average fsc work: 0.7496 / 交差検証法: FREE R-VALUE / ESU R: 0.337 / ESU R Free: 0.278 / 詳細: Hydrogens have not been used
| Rfactor![](img/lk-wikipe.gif) | 反射数 | %反射 |
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Rfree![](img/lk-wikipe.gif) | 0.2853 | 1313 | 4.959 % |
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Rwork![](img/lk-wikipe.gif) | 0.2344 | 25166 | - |
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all![](img/lk-wikipe.gif) | 0.237 | - | - |
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obs | - | 26479 | 99.751 % |
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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: 1.2 Å / 溶媒モデル: MASK BULK SOLVENT |
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原子変位パラメータ | Biso mean: 102.186 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 3.42 Å2 | 1.71 Å2 | 0 Å2 |
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2- | - | 3.42 Å2 | -0 Å2 |
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3- | - | - | -11.093 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.598→46.791 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3347 | 0 | 2 | 63 | 3412 |
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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_d0.006 | 0.012 | 3445 | X-RAY DIFFRACTION | r_ext_dist_refined_d0.323 | 0.1 | 52047 | X-RAY DIFFRACTION | r_angle_refined_deg1.418 | 1.631 | 4705 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg7.331 | 5 | 431 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg35.248 | 21.905 | 168 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg14.228 | 15 | 497 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg13.393 | 15 | 17 | X-RAY DIFFRACTION | r_chiral_restr0.094 | 0.2 | 466 | X-RAY DIFFRACTION | r_gen_planes_refined0.007 | 0.02 | 2659 | X-RAY DIFFRACTION | r_nbd_refined0.202 | 0.2 | 1433 | X-RAY DIFFRACTION | r_nbtor_refined0.295 | 0.2 | 2321 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.11 | 0.2 | 89 | X-RAY DIFFRACTION | r_metal_ion_refined0.084 | 0.2 | 3 | X-RAY DIFFRACTION | r_symmetry_nbd_refined0.302 | 0.2 | 32 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_refined0.188 | 0.2 | 5 | X-RAY DIFFRACTION | r_symmetry_metal_ion_refined0.172 | 0.2 | 1 | X-RAY DIFFRACTION | r_mcbond_it8.964 | 10.958 | 1736 | X-RAY DIFFRACTION | r_mcangle_it12.646 | 16.408 | 2163 | X-RAY DIFFRACTION | r_scbond_it10.567 | 10.851 | 1709 | X-RAY DIFFRACTION | r_scangle_it14.194 | 16.223 | 2542 | X-RAY DIFFRACTION | r_lrange_it18.869 | 404.327 | 52464 | X-RAY DIFFRACTION | r_ncsr_local_group_10.072 | 0.05 | 6341 | | | | | | | | | | | | | | | | | | | | | | |
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Refine LS restraints NCS | Ens-ID | Dom-ID | Auth asym-ID | Refine-ID | タイプ | Rms dev position (Å) | Weight position |
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1 | 1 | AX-RAY DIFFRACTION | Local ncs0.07204 | 0.05009 | 1 | 2 | BX-RAY DIFFRACTION | Local ncs0.07204 | 0.05009 | | | | |
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LS精密化 シェル | 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Refine-ID | % reflection obs (%) |
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2.598-2.665 | 0.465 | 108 | 0.453 | 1821 | X-RAY DIFFRACTION | 99.1774 | 2.665-2.738 | 0.497 | 94 | 0.423 | 1775 | X-RAY DIFFRACTION | 99.7332 | 2.738-2.818 | 0.391 | 102 | 0.403 | 1725 | X-RAY DIFFRACTION | 99.6183 | 2.818-2.904 | 0.42 | 100 | 0.383 | 1692 | X-RAY DIFFRACTION | 99.7773 | 2.904-2.999 | 0.344 | 80 | 0.349 | 1640 | X-RAY DIFFRACTION | 99.6524 | 2.999-3.105 | 0.341 | 68 | 0.309 | 1596 | X-RAY DIFFRACTION | 99.82 | 3.105-3.222 | 0.383 | 75 | 0.29 | 1546 | X-RAY DIFFRACTION | 99.8153 | 3.222-3.353 | 0.349 | 65 | 0.258 | 1514 | X-RAY DIFFRACTION | 100 | 3.353-3.502 | 0.283 | 71 | 0.239 | 1424 | X-RAY DIFFRACTION | 100 | 3.502-3.673 | 0.308 | 82 | 0.213 | 1348 | X-RAY DIFFRACTION | 99.9301 | 3.673-3.871 | 0.243 | 57 | 0.2 | 1324 | X-RAY DIFFRACTION | 100 | 3.871-4.106 | 0.24 | 63 | 0.183 | 1234 | X-RAY DIFFRACTION | 100 | 4.106-4.389 | 0.271 | 60 | 0.181 | 1157 | X-RAY DIFFRACTION | 99.9179 | 4.389-4.74 | 0.2 | 62 | 0.178 | 1087 | X-RAY DIFFRACTION | 100 | 4.74-5.191 | 0.325 | 44 | 0.197 | 1003 | X-RAY DIFFRACTION | 100 | 5.191-5.802 | 0.289 | 56 | 0.248 | 911 | X-RAY DIFFRACTION | 99.8967 | 5.802-6.696 | 0.268 | 42 | 0.247 | 817 | X-RAY DIFFRACTION | 100 | 6.696-8.193 | 0.256 | 46 | 0.205 | 686 | X-RAY DIFFRACTION | 99.8636 | 8.193-11.553 | 0.237 | 28 | 0.168 | 541 | X-RAY DIFFRACTION | 99.6497 | 11.553-46.791 | 0.197 | 10 | 0.275 | 325 | X-RAY DIFFRACTION | 95.4416 |
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