ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.8.0352精密化 | REFMAC | 5.8.0352精密化 | XDS | | データスケーリング | PHASER | | 位相決定 | XDS | | データ削減 | | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 2→45.954 Å / Cor.coef. Fo:Fc: 0.957 / Cor.coef. Fo:Fc free: 0.951 / WRfactor Rfree: 0.215 / WRfactor Rwork: 0.2 / SU B: 4.528 / SU ML: 0.122 / Average fsc free: 0.9606 / Average fsc work: 0.9697 / 交差検証法: THROUGHOUT / ESU R: 0.174 / ESU R Free: 0.141 / 詳細: Hydrogens have been added in their riding positions
| Rfactor | 反射数 | %反射 |
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Rfree | 0.214 | 1957 | 4.87 % |
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Rwork | 0.2018 | 38225 | - |
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all | 0.202 | - | - |
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obs | - | 40182 | 97.835 % |
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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: 40.897 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.86 Å2 | 0 Å2 | 0.445 Å2 |
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2- | - | -0.756 Å2 | 0 Å2 |
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3- | - | - | -0.32 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2→45.954 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3696 | 0 | 191 | 77 | 3964 |
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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_d0.008 | 0.012 | 3992 | X-RAY DIFFRACTION | r_bond_other_d0.001 | 0.016 | 3184 | X-RAY DIFFRACTION | r_angle_refined_deg1.741 | 1.733 | 5522 | X-RAY DIFFRACTION | r_angle_other_deg0.495 | 1.557 | 7364 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg7.539 | 5 | 488 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg9.811 | 5 | 20 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg12.949 | 10 | 512 | X-RAY DIFFRACTION | r_dihedral_angle_6_deg17.227 | 10 | 168 | X-RAY DIFFRACTION | r_chiral_restr0.065 | 0.2 | 571 | X-RAY DIFFRACTION | r_gen_planes_refined0.008 | 0.02 | 4532 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 840 | X-RAY DIFFRACTION | r_nbd_refined0.245 | 0.2 | 656 | X-RAY DIFFRACTION | r_symmetry_nbd_other0.207 | 0.2 | 2919 | X-RAY DIFFRACTION | r_nbtor_refined0.2 | 0.2 | 1957 | X-RAY DIFFRACTION | r_symmetry_nbtor_other0.088 | 0.2 | 1976 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.126 | 0.2 | 115 | X-RAY DIFFRACTION | r_symmetry_nbd_refined0.118 | 0.2 | 10 | X-RAY DIFFRACTION | r_nbd_other0.086 | 0.2 | 31 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_refined0.007 | 0.2 | 2 | X-RAY DIFFRACTION | r_mcbond_it3.337 | 4.06 | 1956 | X-RAY DIFFRACTION | r_mcbond_other3.336 | 4.061 | 1957 | X-RAY DIFFRACTION | r_mcangle_it4.661 | 6.073 | 2440 | X-RAY DIFFRACTION | r_mcangle_other4.66 | 6.075 | 2441 | X-RAY DIFFRACTION | r_scbond_it4.8 | 4.783 | 2036 | X-RAY DIFFRACTION | r_scbond_other4.604 | 4.672 | 1975 | X-RAY DIFFRACTION | r_scangle_it7.165 | 7.182 | 3082 | X-RAY DIFFRACTION | r_scangle_other6.876 | 6.979 | 2981 | X-RAY DIFFRACTION | r_lrange_it10.144 | 53.868 | 4419 | X-RAY DIFFRACTION | r_lrange_other9.915 | 50.956 | 4359 | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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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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2-2.052 | 0.301 | 139 | 0.267 | 2849 | 0.269 | 3047 | 0.938 | 0.957 | 98.0637 | 0.268 | 2.052-2.108 | 0.343 | 103 | 0.282 | 2706 | 0.285 | 2888 | 0.925 | 0.948 | 97.2645 | 0.279 | 2.108-2.169 | 0.304 | 110 | 0.258 | 2693 | 0.26 | 2853 | 0.942 | 0.957 | 98.2475 | 0.252 | 2.169-2.236 | 0.238 | 173 | 0.255 | 2571 | 0.254 | 2796 | 0.959 | 0.959 | 98.1402 | 0.245 | 2.236-2.309 | 0.289 | 139 | 0.253 | 2544 | 0.255 | 2733 | 0.949 | 0.962 | 98.1705 | 0.243 | 2.309-2.39 | 0.271 | 110 | 0.215 | 2433 | 0.217 | 2581 | 0.952 | 0.971 | 98.5277 | 0.197 | 2.39-2.48 | 0.249 | 119 | 0.202 | 2344 | 0.204 | 2502 | 0.97 | 0.975 | 98.4412 | 0.183 | 2.48-2.58 | 0.274 | 78 | 0.217 | 2277 | 0.218 | 2401 | 0.956 | 0.973 | 98.0841 | 0.191 | 2.58-2.695 | 0.27 | 94 | 0.218 | 2012 | 0.22 | 2329 | 0.952 | 0.973 | 90.4251 | 0.191 | 2.695-2.826 | 0.225 | 115 | 0.189 | 2089 | 0.191 | 2218 | 0.965 | 0.977 | 99.3688 | 0.17 | 2.826-2.978 | 0.272 | 78 | 0.191 | 2022 | 0.195 | 2113 | 0.958 | 0.977 | 99.3848 | 0.176 | 2.978-3.158 | 0.215 | 126 | 0.19 | 1894 | 0.191 | 2032 | 0.973 | 0.978 | 99.4094 | 0.178 | 3.158-3.375 | 0.133 | 77 | 0.18 | 1787 | 0.177 | 1873 | 0.988 | 0.98 | 99.5195 | 0.173 | 3.375-3.644 | 0.209 | 126 | 0.182 | 1613 | 0.184 | 1761 | 0.976 | 0.979 | 98.7507 | 0.183 | 3.644-3.989 | 0.238 | 94 | 0.17 | 1500 | 0.173 | 1620 | 0.971 | 0.983 | 98.3951 | 0.179 | 3.989-4.455 | 0.189 | 87 | 0.168 | 1403 | 0.17 | 1511 | 0.972 | 0.984 | 98.6102 | 0.186 | 4.455-5.137 | 0.143 | 69 | 0.168 | 1086 | 0.167 | 1273 | 0.987 | 0.985 | 90.7306 | 0.196 | 5.137-6.272 | 0.203 | 69 | 0.18 | 1054 | 0.182 | 1135 | 0.978 | 0.982 | 98.9427 | 0.207 | 6.272-8.788 | 0.158 | 38 | 0.204 | 838 | 0.202 | 876 | 0.985 | 0.976 | 100 | 0.235 | 8.788-45.954 | 0.326 | 13 | 0.28 | 510 | 0.281 | 525 | 0.949 | 0.962 | 99.619 | 0.32 |
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