ソフトウェア | 名称 | バージョン | 分類 |
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ADSC | Quantumデータ収集 | PHASER | | 位相決定 | REFMAC | 5.5.0102精密化 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: CS-Rosetta model 解像度: 2.3→54.96 Å / Cor.coef. Fo:Fc: 0.94 / Cor.coef. Fo:Fc free: 0.918 / SU B: 13.87 / SU ML: 0.139 / Isotropic thermal model: isotropic / 交差検証法: THROUGHOUT / ESU R: 0.06 / ESU R Free: 0.047 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.25365 | 186 | 4.7 % | RANDOM |
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Rwork | 0.21488 | - | - | - |
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all | 0.255 | 3825 | - | - |
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obs | 0.21682 | 3771 | 99.02 % | - |
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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: 1.4 Å / 溶媒モデル: BABINET MODEL WITH MASK |
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原子変位パラメータ | Biso mean: 36.593 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -24.18 Å2 | 0 Å2 | 0 Å2 |
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2- | - | 41.49 Å2 | 0 Å2 |
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3- | - | - | -17.31 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.3→54.96 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 482 | 0 | 0 | 34 | 516 |
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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_d0.01 | 0.022 | 498 | X-RAY DIFFRACTION | r_bond_other_d0.002 | 0.02 | 318 | X-RAY DIFFRACTION | r_angle_refined_deg1.214 | 1.982 | 682 | X-RAY DIFFRACTION | r_angle_other_deg0.848 | 3 | 783 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.874 | 5 | 67 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg33.305 | 24 | 20 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg16.464 | 15 | 80 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg16.362 | 15 | 5 | X-RAY DIFFRACTION | r_chiral_restr0.066 | 0.2 | 88 | X-RAY DIFFRACTION | r_gen_planes_refined0.003 | 0.021 | 563 | X-RAY DIFFRACTION | r_gen_planes_other0 | 0.02 | 90 | X-RAY DIFFRACTION | r_mcbond_it1.588 | 3 | 333 | X-RAY DIFFRACTION | r_mcbond_other0.273 | 3 | 135 | X-RAY DIFFRACTION | r_mcangle_it3.157 | 5 | 544 | X-RAY DIFFRACTION | r_scbond_it4.884 | 8 | 165 | X-RAY DIFFRACTION | r_scangle_it8.058 | 11 | 138 | | | | | | | | | | | | | | | | |
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LS精密化 シェル | 解像度: 2.299→2.359 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
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Rfree | 0.529 | 13 | - |
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Rwork | 0.242 | 255 | - |
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obs | - | 255 | 97.45 % |
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精密化 TLS | 手法: refined / Origin x: 9.5391 Å / Origin y: 26.8931 Å / Origin z: 14.9536 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
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T | 0.0895 Å2 | 0.0178 Å2 | 0.0003 Å2 | - | 0.1685 Å2 | 0.03 Å2 | - | - | -0.0098 Å2 |
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L | 1.0896 °2 | 0.4866 °2 | 0.3713 °2 | - | 2.1591 °2 | 0.4262 °2 | - | - | 0.3239 °2 |
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S | 0.0608 Å ° | -0.0267 Å ° | -0.0335 Å ° | -0.0944 Å ° | -0.0828 Å ° | 0.0672 Å ° | -0.0188 Å ° | -0.0382 Å ° | 0.022 Å ° |
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