ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.8.0411精密化 | XDS | 2016-11-01 | データ削減 | Aimless | | データスケーリング | PHASER | 2.8.3位相決定 | | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 2.2→37.159 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.939 / WRfactor Rfree: 0.193 / WRfactor Rwork: 0.172 / SU B: 5.096 / SU ML: 0.127 / Average fsc free: 0.9603 / Average fsc work: 0.9703 / 交差検証法: FREE R-VALUE / ESU R: 0.226 / ESU R Free: 0.18 / 詳細: Hydrogens have been added in their riding positions
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2192 | 1632 | 9.802 % |
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Rwork | 0.19 | 15017 | - |
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all | 0.193 | - | - |
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obs | - | 16649 | 99.844 % |
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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: 31.435 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -1.375 Å2 | -0.687 Å2 | -0 Å2 |
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2- | - | -1.375 Å2 | 0 Å2 |
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3- | - | - | 4.46 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.2→37.159 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1815 | 0 | 1 | 146 | 1962 |
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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 | 0.012 | 1852 | X-RAY DIFFRACTION | r_bond_other_d0 | 0.016 | 1788 | X-RAY DIFFRACTION | r_angle_refined_deg1.223 | 1.665 | 2504 | X-RAY DIFFRACTION | r_angle_other_deg0.393 | 1.576 | 4127 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.954 | 5 | 218 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg3.017 | 5 | 12 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg11.68 | 10 | 347 | X-RAY DIFFRACTION | r_dihedral_angle_other_3_deg2.014 | 10 | 4 | X-RAY DIFFRACTION | r_dihedral_angle_6_deg11.971 | 10 | 92 | X-RAY DIFFRACTION | r_chiral_restr0.056 | 0.2 | 281 | X-RAY DIFFRACTION | r_gen_planes_refined0.005 | 0.02 | 2113 | X-RAY DIFFRACTION | r_gen_planes_other0 | 0.02 | 399 | X-RAY DIFFRACTION | r_nbd_refined0.213 | 0.2 | 332 | X-RAY DIFFRACTION | r_symmetry_nbd_other0.217 | 0.2 | 1729 | X-RAY DIFFRACTION | r_nbtor_refined0.179 | 0.2 | 922 | X-RAY DIFFRACTION | r_symmetry_nbtor_other0.084 | 0.2 | 948 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.199 | 0.2 | 120 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_other0.153 | 0.2 | 2 | X-RAY DIFFRACTION | r_symmetry_nbd_refined0.168 | 0.2 | 18 | X-RAY DIFFRACTION | r_nbd_other0.178 | 0.2 | 82 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_refined0.142 | 0.2 | 21 | X-RAY DIFFRACTION | r_mcbond_it2.129 | 3.105 | 881 | X-RAY DIFFRACTION | r_mcbond_other2.128 | 3.105 | 881 | X-RAY DIFFRACTION | r_mcangle_it3.431 | 5.535 | 1096 | X-RAY DIFFRACTION | r_mcangle_other3.43 | 5.537 | 1097 | X-RAY DIFFRACTION | r_scbond_it2.798 | 3.572 | 971 | X-RAY DIFFRACTION | r_scbond_other2.796 | 3.573 | 972 | X-RAY DIFFRACTION | r_scangle_it4.721 | 6.372 | 1408 | X-RAY DIFFRACTION | r_scangle_other4.719 | 6.372 | 1409 | X-RAY DIFFRACTION | r_lrange_it6.621 | 33.204 | 2091 | X-RAY DIFFRACTION | r_lrange_other6.546 | 32.736 | 2065 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Rfactor all | Num. reflection all | Fsc free | Fsc work | % reflection obs (%) | WRfactor Rwork |
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2.2-2.257 | 0.269 | 119 | 0.226 | 1075 | 0.23 | 1197 | 0.95 | 0.95 | 99.7494 | 0.181 | 2.257-2.319 | 0.233 | 127 | 0.203 | 1027 | 0.207 | 1155 | 0.958 | 0.961 | 99.9134 | 0.168 | 2.319-2.386 | 0.24 | 116 | 0.206 | 1034 | 0.209 | 1150 | 0.947 | 0.965 | 100 | 0.173 | 2.386-2.459 | 0.248 | 114 | 0.194 | 993 | 0.2 | 1107 | 0.956 | 0.968 | 100 | 0.156 | 2.459-2.539 | 0.228 | 97 | 0.2 | 972 | 0.202 | 1069 | 0.963 | 0.972 | 100 | 0.167 | 2.539-2.628 | 0.27 | 106 | 0.196 | 923 | 0.203 | 1029 | 0.953 | 0.968 | 100 | 0.163 | 2.628-2.726 | 0.283 | 105 | 0.208 | 906 | 0.215 | 1011 | 0.95 | 0.967 | 100 | 0.17 | 2.726-2.837 | 0.272 | 94 | 0.216 | 878 | 0.221 | 972 | 0.95 | 0.965 | 100 | 0.181 | 2.837-2.962 | 0.315 | 76 | 0.229 | 853 | 0.235 | 929 | 0.934 | 0.96 | 100 | 0.188 | 2.962-3.106 | 0.236 | 77 | 0.22 | 827 | 0.222 | 904 | 0.944 | 0.96 | 100 | 0.182 | 3.106-3.273 | 0.207 | 85 | 0.21 | 765 | 0.209 | 851 | 0.967 | 0.971 | 99.8825 | 0.187 | 3.273-3.469 | 0.209 | 72 | 0.189 | 739 | 0.191 | 811 | 0.978 | 0.98 | 100 | 0.176 | 3.469-3.707 | 0.238 | 76 | 0.186 | 698 | 0.191 | 774 | 0.967 | 0.982 | 100 | 0.181 | 3.707-4 | 0.196 | 79 | 0.179 | 647 | 0.181 | 726 | 0.973 | 0.981 | 100 | 0.17 | 4-4.377 | 0.203 | 64 | 0.14 | 615 | 0.146 | 680 | 0.978 | 0.988 | 99.8529 | 0.14 | 4.377-4.885 | 0.159 | 56 | 0.147 | 552 | 0.148 | 610 | 0.985 | 0.987 | 99.6721 | 0.146 | 4.885-5.625 | 0.195 | 61 | 0.173 | 487 | 0.176 | 551 | 0.98 | 0.985 | 99.4555 | 0.17 | 5.625-6.85 | 0.185 | 48 | 0.2 | 432 | 0.198 | 483 | 0.98 | 0.982 | 99.3789 | 0.194 | 6.85-9.527 | 0.153 | 34 | 0.175 | 359 | 0.173 | 393 | 0.985 | 0.983 | 100 | 0.177 | 9.527-37.159 | 0.188 | 26 | 0.208 | 235 | 0.206 | 263 | 0.979 | 0.975 | 99.2395 | 0.22 |
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