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 | HKL-3000 | | データ削減 | HKL-3000 | | 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: 分子置換 開始モデル: 1BEB 解像度: 1.74→46.46 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.95 / SU B: 4.809 / SU ML: 0.077 / 交差検証法: FREE R-VALUE / ESU R: 0.109 / ESU R Free: 0.109 / 詳細: Hydrogens have been added in their riding positions
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2286 | 1012 | 5.114 % |
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Rwork | 0.1931 | 18776 | - |
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all | 0.195 | - | - |
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obs | - | 19788 | 99.592 % |
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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: 32.581 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.47 Å2 | 0.235 Å2 | 0 Å2 |
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2- | - | 0.47 Å2 | -0 Å2 |
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3- | - | - | -1.526 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.74→46.46 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1221 | 0 | 17 | 115 | 1353 |
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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_d0.019 | 0.013 | 1258 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.017 | 1224 | X-RAY DIFFRACTION | r_angle_refined_deg2.222 | 1.655 | 1698 | X-RAY DIFFRACTION | r_angle_other_deg1.497 | 1.609 | 2856 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg7.571 | 5 | 155 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg34.957 | 25.385 | 52 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg15.923 | 15 | 236 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg5.129 | 15 | 3 | X-RAY DIFFRACTION | r_chiral_restr0.122 | 0.2 | 169 | X-RAY DIFFRACTION | r_gen_planes_refined0.013 | 0.02 | 1346 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 215 | X-RAY DIFFRACTION | r_nbd_refined0.202 | 0.2 | 191 | X-RAY DIFFRACTION | r_symmetry_nbd_other0.187 | 0.2 | 1122 | X-RAY DIFFRACTION | r_nbtor_refined0.164 | 0.2 | 601 | X-RAY DIFFRACTION | r_symmetry_nbtor_other0.092 | 0.2 | 687 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.144 | 0.2 | 83 | X-RAY DIFFRACTION | r_symmetry_nbd_refined0.21 | 0.2 | 3 | X-RAY DIFFRACTION | r_nbd_other0.196 | 0.2 | 18 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_refined0.114 | 0.2 | 12 | X-RAY DIFFRACTION | r_mcbond_it2.358 | 2.396 | 626 | X-RAY DIFFRACTION | r_mcbond_other2.359 | 2.395 | 625 | X-RAY DIFFRACTION | r_mcangle_it3.538 | 3.574 | 779 | X-RAY DIFFRACTION | r_mcangle_other3.536 | 3.575 | 780 | X-RAY DIFFRACTION | r_scbond_it3.097 | 2.703 | 632 | X-RAY DIFFRACTION | r_scbond_other3.095 | 2.703 | 633 | X-RAY DIFFRACTION | r_scangle_it4.804 | 3.896 | 919 | X-RAY DIFFRACTION | r_scangle_other4.801 | 3.896 | 920 | X-RAY DIFFRACTION | r_lrange_it6.645 | 28.28 | 1314 | X-RAY DIFFRACTION | r_lrange_other6.608 | 27.807 | 1295 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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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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1.74-1.785 | 0.326 | 74 | 0.267 | 1378 | 0.27 | 1457 | 0.842 | 0.869 | 99.6568 | 0.232 | 1.785-1.834 | 0.283 | 81 | 0.233 | 1292 | 0.236 | 1376 | 0.882 | 0.909 | 99.782 | 0.199 | 1.834-1.887 | 0.272 | 83 | 0.24 | 1275 | 0.242 | 1372 | 0.913 | 0.914 | 98.9796 | 0.194 | 1.887-1.945 | 0.226 | 69 | 0.212 | 1272 | 0.212 | 1343 | 0.933 | 0.934 | 99.8511 | 0.182 | 1.945-2.008 | 0.284 | 62 | 0.189 | 1210 | 0.193 | 1277 | 0.916 | 0.946 | 99.6085 | 0.157 | 2.008-2.079 | 0.228 | 76 | 0.187 | 1181 | 0.189 | 1258 | 0.933 | 0.949 | 99.9205 | 0.163 | 2.079-2.157 | 0.265 | 65 | 0.191 | 1141 | 0.195 | 1209 | 0.926 | 0.947 | 99.7519 | 0.161 | 2.157-2.245 | 0.225 | 68 | 0.189 | 1076 | 0.192 | 1158 | 0.939 | 0.951 | 98.791 | 0.159 | 2.245-2.344 | 0.217 | 54 | 0.189 | 1059 | 0.19 | 1125 | 0.941 | 0.951 | 98.9333 | 0.167 | 2.344-2.458 | 0.326 | 50 | 0.199 | 1006 | 0.204 | 1065 | 0.892 | 0.943 | 99.1549 | 0.175 | 2.458-2.591 | 0.241 | 36 | 0.203 | 989 | 0.204 | 1028 | 0.921 | 0.943 | 99.7082 | 0.185 | 2.591-2.748 | 0.289 | 39 | 0.208 | 916 | 0.211 | 960 | 0.912 | 0.942 | 99.4792 | 0.198 | 2.748-2.937 | 0.247 | 46 | 0.2 | 877 | 0.202 | 924 | 0.919 | 0.943 | 99.8918 | 0.198 | 2.937-3.171 | 0.193 | 42 | 0.203 | 826 | 0.203 | 870 | 0.957 | 0.943 | 99.7701 | 0.211 | 3.171-3.472 | 0.257 | 28 | 0.188 | 760 | 0.19 | 788 | 0.927 | 0.951 | 100 | 0.205 | 3.472-3.879 | 0.188 | 46 | 0.171 | 684 | 0.172 | 730 | 0.964 | 0.966 | 100 | 0.196 | 3.879-4.474 | 0.184 | 30 | 0.166 | 619 | 0.167 | 649 | 0.962 | 0.973 | 100 | 0.205 | 4.474-5.467 | 0.245 | 30 | 0.155 | 522 | 0.159 | 552 | 0.952 | 0.977 | 100 | 0.2 | 5.467-7.678 | 0.256 | 19 | 0.22 | 433 | 0.221 | 452 | 0.928 | 0.949 | 100 | 0.275 | 7.678-46.464 | 0.116 | 14 | 0.23 | 260 | 0.225 | 276 | 0.973 | 0.949 | 99.2754 | 0.321 |
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精密化 TLS | 手法: refined / Origin x: 15.8026 Å / Origin y: -4.4215 Å / Origin z: 3.458 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.1133 Å2 | -0.0481 Å2 | 0.0167 Å2 | - | 0.0394 Å2 | -0.0157 Å2 | - | - | 0.0204 Å2 |
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L | 0.6071 °2 | 0.2052 °2 | -0.3068 °2 | - | 1.0399 °2 | -0.5161 °2 | - | - | 2.3352 °2 |
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S | -0.1556 Å ° | 0.0858 Å ° | -0.0098 Å ° | -0.102 Å ° | 0.0577 Å ° | -0.0599 Å ° | -0.0193 Å ° | -0.194 Å ° | 0.0979 Å ° |
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精密化 TLSグループ | Selection: ALL |
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