ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.8.0253精密化 | XDS | | データ削減 | XSCALE | | 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: X3DNA 解像度: 2.955→35.59 Å / Cor.coef. Fo:Fc: 0.987 / Cor.coef. Fo:Fc free: 0.891 / SU B: 27.017 / SU ML: 0.398 / 交差検証法: NONE / ESU R Free: 0.413 / 詳細: Hydrogens have been added in their riding positions
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2298 | 62 | 4.244 % |
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Rwork | 0.125 | 1399 | - |
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all | 0.129 | - | - |
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obs | - | 1461 | 96.948 % |
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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: 88.593 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.113 Å2 | -0.057 Å2 | 0 Å2 |
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2- | - | -0.113 Å2 | 0 Å2 |
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3- | - | - | 0.368 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 2.955→35.59 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 0 | 492 | 0 | 0 | 492 |
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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_d0.006 | 0.011 | 550 | X-RAY DIFFRACTION | r_bond_other_d0.003 | 0.02 | 266 | X-RAY DIFFRACTION | r_angle_refined_deg1.196 | 1.168 | 844 | X-RAY DIFFRACTION | r_angle_other_deg1.751 | 3 | 630 | X-RAY DIFFRACTION | r_chiral_restr0.069 | 0.2 | 72 | X-RAY DIFFRACTION | r_gen_planes_refined0.006 | 0.02 | 296 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 136 | X-RAY DIFFRACTION | r_nbd_refined0.13 | 0.2 | 40 | X-RAY DIFFRACTION | r_symmetry_nbd_other0.265 | 0.2 | 300 | X-RAY DIFFRACTION | r_nbtor_refined0.256 | 0.2 | 203 | X-RAY DIFFRACTION | r_symmetry_nbtor_other0.07 | 0.2 | 159 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.122 | 0.2 | 8 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_other0.116 | 0.2 | 1 | X-RAY DIFFRACTION | r_symmetry_nbd_refined0.343 | 0.2 | 28 | X-RAY DIFFRACTION | r_nbd_other0.301 | 0.2 | 15 | X-RAY DIFFRACTION | r_scbond_it4.636 | 9.158 | 550 | X-RAY DIFFRACTION | r_scbond_other4.607 | 9.157 | 549 | X-RAY DIFFRACTION | r_scangle_it6.768 | 13.685 | 844 | X-RAY DIFFRACTION | r_scangle_other6.756 | 13.685 | 844 | X-RAY DIFFRACTION | r_lrange_it8.351 | 83.518 | 738 | X-RAY DIFFRACTION | r_lrange_other8.351 | 83.506 | 739 | | | | | | | | | | | | | | | | | | | | | |
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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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2.955-3.031 | 0.264 | 4 | 0.285 | 112 | X-RAY DIFFRACTION | 99.1453 | 3.031-3.114 | | 0 | 0.225 | 107 | X-RAY DIFFRACTION | 100 | 3.114-3.203 | 0.149 | 4 | 0.197 | 99 | X-RAY DIFFRACTION | 99.0385 | 3.203-3.301 | 0.063 | 2 | 0.25 | 70 | X-RAY DIFFRACTION | 73.4694 | 3.301-3.408 | 0.417 | 5 | 0.211 | 79 | X-RAY DIFFRACTION | 84.8485 | 3.408-3.527 | 0.191 | 6 | 0.186 | 81 | X-RAY DIFFRACTION | 97.7528 | 3.527-3.658 | 0.124 | 10 | 0.166 | 89 | X-RAY DIFFRACTION | 100 | 3.658-3.806 | 0.063 | 2 | 0.128 | 85 | X-RAY DIFFRACTION | 98.8636 | 3.806-3.973 | 0.141 | 3 | 0.129 | 87 | X-RAY DIFFRACTION | 100 | 3.973-4.165 | 0.141 | 7 | 0.113 | 75 | X-RAY DIFFRACTION | 100 | 4.165-4.387 | 0.233 | 5 | 0.094 | 71 | X-RAY DIFFRACTION | 100 | 4.387-4.648 | 0.171 | 3 | 0.093 | 71 | X-RAY DIFFRACTION | 100 | 4.648-4.963 | 0.245 | 2 | 0.109 | 67 | X-RAY DIFFRACTION | 100 | 4.963-5.352 | 0.672 | 1 | 0.135 | 61 | X-RAY DIFFRACTION | 100 | 5.352-5.85 | 0.244 | 2 | 0.203 | 59 | X-RAY DIFFRACTION | 100 | 5.85-6.518 | 0.131 | 2 | 0.122 | 52 | X-RAY DIFFRACTION | 100 | 6.518-7.485 | 0.464 | 2 | 0.127 | 37 | X-RAY DIFFRACTION | 100 | 7.485-9.067 | 0.331 | 2 | 0.068 | 44 | X-RAY DIFFRACTION | 100 | 9.067-12.426 | | 0 | 0.057 | 34 | X-RAY DIFFRACTION | 100 | 12.426-35.59 | | 0 | 0.137 | 19 | X-RAY DIFFRACTION | 100 |
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