ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.8.0403精密化 | XDS | | データ削減 | Aimless | | 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 / 解像度: 2.35→35.685 Å / Cor.coef. Fo:Fc: 0.946 / Cor.coef. Fo:Fc free: 0.919 / SU B: 12.994 / SU ML: 0.287 / 交差検証法: FREE R-VALUE / ESU R: 0.523 / ESU R Free: 0.296 / 詳細: Hydrogens have been added in their riding positions
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.2801 | 847 | 4.985 % | 0.05 |
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Rwork | 0.2357 | 16143 | - | - |
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all | 0.238 | - | - | - |
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obs | - | 16990 | 98.693 % | - |
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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: 60.214 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.013 Å2 | -0 Å2 | -0 Å2 |
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2- | - | 0.125 Å2 | -0 Å2 |
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3- | - | - | -0.138 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.35→35.685 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2768 | 0 | 213 | 142 | 3123 |
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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_d0.009 | 0.012 | 3037 | X-RAY DIFFRACTION | r_bond_other_d0.002 | 0.017 | 2824 | X-RAY DIFFRACTION | r_angle_refined_deg1.92 | 1.742 | 4098 | X-RAY DIFFRACTION | r_angle_other_deg0.657 | 1.671 | 6433 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg9.415 | 5 | 354 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg9.127 | 5 | 27 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg18.555 | 10 | 460 | X-RAY DIFFRACTION | r_dihedral_angle_6_deg15.529 | 10 | 135 | X-RAY DIFFRACTION | r_chiral_restr0.078 | 0.2 | 432 | X-RAY DIFFRACTION | r_gen_planes_refined0.009 | 0.02 | 3714 | X-RAY DIFFRACTION | r_gen_planes_other0.003 | 0.02 | 840 | X-RAY DIFFRACTION | r_nbd_refined0.278 | 0.2 | 767 | X-RAY DIFFRACTION | r_symmetry_nbd_other0.242 | 0.2 | 2930 | X-RAY DIFFRACTION | r_nbtor_refined0.195 | 0.2 | 1427 | X-RAY DIFFRACTION | r_symmetry_nbtor_other0.09 | 0.2 | 1836 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.275 | 0.2 | 154 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_other0.188 | 0.2 | 3 | X-RAY DIFFRACTION | r_symmetry_nbd_refined0.147 | 0.2 | 14 | X-RAY DIFFRACTION | r_nbd_other0.2 | 0.2 | 44 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_refined0.22 | 0.2 | 7 | X-RAY DIFFRACTION | r_xyhbond_nbd_other0.01 | 0.2 | 1 | X-RAY DIFFRACTION | r_mcbond_it7.2 | 5.916 | 1428 | X-RAY DIFFRACTION | r_mcbond_other7.198 | 5.917 | 1429 | X-RAY DIFFRACTION | r_mcangle_it9.66 | 10.592 | 1781 | X-RAY DIFFRACTION | r_mcangle_other9.659 | 10.595 | 1781 | X-RAY DIFFRACTION | r_scbond_it7.561 | 6.575 | 1609 | X-RAY DIFFRACTION | r_scbond_other7.559 | 6.574 | 1610 | X-RAY DIFFRACTION | r_scangle_it11.001 | 11.825 | 2317 | X-RAY DIFFRACTION | r_scangle_other10.999 | 11.823 | 2318 | X-RAY DIFFRACTION | r_lrange_it17.119 | 63.684 | 3540 | X-RAY DIFFRACTION | r_lrange_other17.115 | 63.685 | 3536 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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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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2.35-2.411 | 0.455 | 73 | 0.425 | 1155 | 0.427 | 1248 | 0.845 | 0.868 | 98.3974 | 0.411 | 2.411-2.477 | 0.461 | 58 | 0.414 | 1138 | 0.417 | 1197 | 0.86 | 0.887 | 99.9165 | 0.388 | 2.477-2.548 | 0.341 | 49 | 0.388 | 1136 | 0.386 | 1201 | 0.919 | 0.903 | 98.6678 | 0.355 | 2.548-2.626 | 0.371 | 62 | 0.331 | 1057 | 0.333 | 1119 | 0.886 | 0.932 | 100 | 0.294 | 2.626-2.712 | 0.371 | 61 | 0.28 | 1069 | 0.285 | 1133 | 0.918 | 0.954 | 99.7352 | 0.239 | 2.712-2.806 | 0.291 | 46 | 0.26 | 1006 | 0.261 | 1060 | 0.947 | 0.958 | 99.2453 | 0.223 | 2.806-2.911 | 0.35 | 42 | 0.252 | 1019 | 0.256 | 1065 | 0.932 | 0.961 | 99.6244 | 0.215 | 2.911-3.029 | 0.36 | 46 | 0.242 | 928 | 0.246 | 983 | 0.913 | 0.963 | 99.0844 | 0.209 | 3.029-3.163 | 0.353 | 34 | 0.261 | 872 | 0.265 | 981 | 0.896 | 0.956 | 92.3547 | 0.233 | 3.163-3.316 | 0.346 | 50 | 0.266 | 854 | 0.27 | 916 | 0.922 | 0.96 | 98.69 | 0.239 | 3.316-3.494 | 0.327 | 53 | 0.247 | 843 | 0.252 | 899 | 0.923 | 0.97 | 99.6663 | 0.233 | 3.494-3.704 | 0.195 | 39 | 0.237 | 793 | 0.235 | 833 | 0.973 | 0.975 | 99.88 | 0.23 | 3.704-3.956 | 0.274 | 37 | 0.223 | 749 | 0.225 | 791 | 0.956 | 0.976 | 99.3679 | 0.218 | 3.956-4.269 | 0.252 | 50 | 0.206 | 716 | 0.209 | 767 | 0.959 | 0.976 | 99.8696 | 0.205 | 4.269-4.67 | 0.184 | 33 | 0.171 | 643 | 0.171 | 678 | 0.976 | 0.982 | 99.705 | 0.175 | 4.67-5.21 | 0.262 | 31 | 0.18 | 592 | 0.185 | 627 | 0.965 | 0.982 | 99.362 | 0.185 | 5.21-5.995 | 0.241 | 26 | 0.204 | 515 | 0.206 | 567 | 0.972 | 0.977 | 95.4145 | 0.201 | 5.995-7.29 | 0.287 | 21 | 0.221 | 450 | 0.224 | 492 | 0.933 | 0.972 | 95.7317 | 0.214 | 7.29-10.102 | 0.295 | 25 | 0.2 | 369 | 0.206 | 395 | 0.941 | 0.974 | 99.7468 | 0.212 | 10.102-35.685 | 0.161 | 11 | 0.248 | 239 | 0.244 | 256 | 0.988 | 0.96 | 97.6562 | 0.266 |
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