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 | autoPROC | | データ削減 | autoPROC | | 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: 1.415→25.45 Å / Cor.coef. Fo:Fc: 0.968 / Cor.coef. Fo:Fc free: 0.956 / SU B: 1.161 / SU ML: 0.046 / 交差検証法: FREE R-VALUE / ESU R: 0.074 / ESU R Free: 0.079 / 詳細: Hydrogens have been added in their riding positions
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2295 | 601 | 4.99 % |
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Rwork | 0.1897 | 11444 | - |
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all | 0.192 | - | - |
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obs | - | 12045 | 89.474 % |
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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: 17.203 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.765 Å2 | 0 Å2 | -0 Å2 |
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2- | - | 0.262 Å2 | 0 Å2 |
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3- | - | - | -1.027 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.415→25.45 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 0 | 486 | 3 | 121 | 610 |
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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_d0.011 | 0.011 | 544 | X-RAY DIFFRACTION | r_bond_other_d0.002 | 0.017 | 268 | X-RAY DIFFRACTION | r_angle_refined_deg3.199 | 1.795 | 836 | X-RAY DIFFRACTION | r_angle_other_deg0.484 | 1.55 | 636 | X-RAY DIFFRACTION | r_chiral_restr0.162 | 0.2 | 94 | X-RAY DIFFRACTION | r_gen_planes_refined0.036 | 0.02 | 292 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 88 | X-RAY DIFFRACTION | r_nbd_refined0.151 | 0.2 | 31 | X-RAY DIFFRACTION | r_symmetry_nbd_other0.213 | 0.2 | 276 | X-RAY DIFFRACTION | r_nbtor_refined0.252 | 0.2 | 184 | X-RAY DIFFRACTION | r_symmetry_nbtor_other0.092 | 0.2 | 148 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.144 | 0.2 | 72 | X-RAY DIFFRACTION | r_symmetry_nbd_refined0.065 | 0.2 | 4 | X-RAY DIFFRACTION | r_nbd_other0.144 | 0.2 | 28 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_refined0.147 | 0.2 | 13 | X-RAY DIFFRACTION | r_scbond_it2.045 | 2.019 | 544 | X-RAY DIFFRACTION | r_scbond_other2.045 | 2.02 | 544 | X-RAY DIFFRACTION | r_scangle_it3.005 | 3.062 | 836 | X-RAY DIFFRACTION | r_scangle_other3.003 | 3.061 | 837 | X-RAY DIFFRACTION | r_lrange_it4.723 | 30.744 | 788 | X-RAY DIFFRACTION | r_lrange_other4.219 | 26.57 | 751 | | | | | | | | | | | | | | | | | | | | | |
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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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1.415-1.452 | 0.311 | 24 | 0.249 | 466 | X-RAY DIFFRACTION | 50.7246 | 1.452-1.491 | 0.278 | 28 | 0.221 | 527 | X-RAY DIFFRACTION | 58.0544 | 1.491-1.534 | 0.259 | 32 | 0.209 | 606 | X-RAY DIFFRACTION | 69.6507 | 1.534-1.581 | 0.232 | 38 | 0.21 | 720 | X-RAY DIFFRACTION | 84.3159 | 1.581-1.633 | 0.227 | 41 | 0.206 | 774 | X-RAY DIFFRACTION | 94.9883 | 1.633-1.69 | 0.215 | 42 | 0.183 | 801 | X-RAY DIFFRACTION | 97.9094 | 1.69-1.754 | 0.198 | 41 | 0.173 | 765 | X-RAY DIFFRACTION | 99.139 | 1.754-1.825 | 0.165 | 39 | 0.164 | 738 | X-RAY DIFFRACTION | 98.6041 | 1.825-1.906 | 0.241 | 37 | 0.172 | 718 | X-RAY DIFFRACTION | 99.473 | 1.906-1.998 | 0.216 | 36 | 0.194 | 676 | X-RAY DIFFRACTION | 99.1643 | 1.998-2.105 | 0.27 | 34 | 0.176 | 655 | X-RAY DIFFRACTION | 99.5665 | 2.105-2.232 | 0.271 | 33 | 0.194 | 623 | X-RAY DIFFRACTION | 99.5448 | 2.232-2.385 | 0.266 | 31 | 0.199 | 588 | X-RAY DIFFRACTION | 99.1987 | 2.385-2.574 | 0.284 | 29 | 0.192 | 549 | X-RAY DIFFRACTION | 99.1424 | 2.574-2.817 | 0.25 | 27 | 0.201 | 522 | X-RAY DIFFRACTION | 99.8182 | 2.817-3.145 | 0.243 | 24 | 0.209 | 461 | X-RAY DIFFRACTION | 100 | 3.145-3.622 | 0.174 | 22 | 0.164 | 425 | X-RAY DIFFRACTION | 99.5546 | 3.622-4.414 | 0.208 | 20 | 0.159 | 356 | X-RAY DIFFRACTION | 99.2084 | 4.414-6.15 | 0.327 | 13 | 0.206 | 287 | X-RAY DIFFRACTION | 98.6842 | 6.15-10 | 0.176 | 10 | 0.176 | 187 | X-RAY DIFFRACTION | 98.0099 |
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