ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.8.0258精密化 | XDS | | データ削減 | XSCALE | | データスケーリング | PHASER | | 位相決定 | |
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精密化 | 構造決定の手法: 多重同系置換 / 解像度: 2.06→43.704 Å / Cor.coef. Fo:Fc: 0.951 / Cor.coef. Fo:Fc free: 0.95 / SU B: 3.321 / SU ML: 0.096 / 交差検証法: FREE R-VALUE / ESU R: 0.051 / ESU R Free: 0.038 / 詳細: Hydrogens have been added in their riding positions
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2361 | 1603 | 5.002 % |
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Rwork | 0.2183 | 30444 | - |
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all | 0.219 | - | - |
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obs | - | 32047 | 99.956 % |
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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: 42.866 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 3.157 Å2 | 0 Å2 | 0 Å2 |
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2- | - | -11.152 Å2 | -0 Å2 |
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3- | - | - | 7.995 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.06→43.704 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3722 | 0 | 44 | 218 | 3984 |
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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_d0.004 | 0.013 | 3828 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.017 | 3354 | X-RAY DIFFRACTION | r_angle_refined_deg1.081 | 1.638 | 5182 | X-RAY DIFFRACTION | r_angle_other_deg1.349 | 1.571 | 7719 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg4.602 | 5 | 491 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg37.161 | 24.176 | 170 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg17.756 | 15 | 596 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg15.033 | 15 | 10 | X-RAY DIFFRACTION | r_chiral_restr0.051 | 0.2 | 531 | X-RAY DIFFRACTION | r_gen_planes_refined0.003 | 0.02 | 4313 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 786 | X-RAY DIFFRACTION | r_nbd_refined0.193 | 0.2 | 597 | X-RAY DIFFRACTION | r_symmetry_nbd_other0.18 | 0.2 | 2945 | X-RAY DIFFRACTION | r_nbtor_refined0.166 | 0.2 | 1862 | X-RAY DIFFRACTION | r_symmetry_nbtor_other0.072 | 0.2 | 1811 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.126 | 0.2 | 130 | X-RAY DIFFRACTION | r_symmetry_nbd_refined0.168 | 0.2 | 15 | X-RAY DIFFRACTION | r_nbd_other0.184 | 0.2 | 58 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_refined0.121 | 0.2 | 10 | X-RAY DIFFRACTION | r_mcbond_it6.673 | 16.186 | 1967 | X-RAY DIFFRACTION | r_mcbond_other6.655 | 16.181 | 1966 | X-RAY DIFFRACTION | r_mcangle_it7.733 | 21.855 | 2457 | X-RAY DIFFRACTION | r_mcangle_other7.733 | 21.86 | 2458 | X-RAY DIFFRACTION | r_scbond_it6.885 | 16.497 | 1861 | X-RAY DIFFRACTION | r_scbond_other6.883 | 16.501 | 1862 | X-RAY DIFFRACTION | r_scangle_it8.228 | 22.002 | 2725 | X-RAY DIFFRACTION | r_scangle_other8.227 | 22.006 | 2726 | X-RAY DIFFRACTION | r_lrange_it10.272 | 92.533 | 15958 | X-RAY DIFFRACTION | r_lrange_other10.272 | 92.533 | 15959 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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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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2.06-2.113 | 0.279 | 116 | 0.254 | 2203 | X-RAY DIFFRACTION | 99.7849 | 2.113-2.171 | 0.297 | 114 | 0.268 | 2163 | X-RAY DIFFRACTION | 100 | 2.171-2.234 | 0.331 | 109 | 0.261 | 2079 | X-RAY DIFFRACTION | 100 | 2.234-2.302 | 0.281 | 108 | 0.239 | 2042 | X-RAY DIFFRACTION | 100 | 2.302-2.378 | 0.301 | 105 | 0.26 | 1988 | X-RAY DIFFRACTION | 100 | 2.378-2.461 | 0.29 | 101 | 0.251 | 1929 | X-RAY DIFFRACTION | 100 | 2.461-2.554 | 0.278 | 97 | 0.253 | 1847 | X-RAY DIFFRACTION | 100 | 2.554-2.657 | 0.283 | 95 | 0.241 | 1799 | X-RAY DIFFRACTION | 100 | 2.657-2.775 | 0.273 | 91 | 0.226 | 1731 | X-RAY DIFFRACTION | 100 | 2.775-2.91 | 0.247 | 85 | 0.232 | 1615 | X-RAY DIFFRACTION | 99.9412 | 2.91-3.067 | 0.251 | 84 | 0.231 | 1588 | X-RAY DIFFRACTION | 99.9402 | 3.067-3.252 | 0.255 | 78 | 0.222 | 1489 | X-RAY DIFFRACTION | 99.8725 | 3.252-3.475 | 0.265 | 73 | 0.219 | 1395 | X-RAY DIFFRACTION | 99.9319 | 3.475-3.751 | 0.217 | 70 | 0.217 | 1314 | X-RAY DIFFRACTION | 99.9278 | 3.751-4.106 | 0.222 | 64 | 0.193 | 1219 | X-RAY DIFFRACTION | 99.9221 | 4.106-4.586 | 0.186 | 58 | 0.162 | 1108 | X-RAY DIFFRACTION | 99.9143 | 4.586-5.286 | 0.185 | 52 | 0.179 | 988 | X-RAY DIFFRACTION | 100 | 5.286-6.45 | 0.239 | 45 | 0.246 | 849 | X-RAY DIFFRACTION | 100 | 6.45-9.024 | 0.21 | 35 | 0.218 | 679 | X-RAY DIFFRACTION | 100 | 9.024-43.704 | 0.157 | 23 | 0.227 | 419 | X-RAY DIFFRACTION | 99.7743 |
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