ソフトウェア | 名称 | バージョン | 分類 |
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REFMAC | 5.8.0267精密化 | XDS | | データ削減 | XSCALE | | データスケーリング | FFT | | 位相決定 | |
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精密化 | 構造決定の手法: フーリエ合成 開始モデル: 2ELG 解像度: 1.41→22.45 Å / Cor.coef. Fo:Fc: 0.935 / Cor.coef. Fo:Fc free: 0.935 / SU B: 1.254 / SU ML: 0.05 / 交差検証法: FREE R-VALUE / ESU R: 0.102 / ESU R Free: 0.097 / 詳細: Hydrogens have been added in their riding positions
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2216 | 183 | 4.666 % |
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Rwork | 0.1918 | 3739 | - |
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all | 0.193 | - | - |
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obs | - | 3922 | 77.388 % |
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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: 10.586 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
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1- | -0.045 Å2 | -0 Å2 | -0 Å2 |
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2- | - | 0.021 Å2 | -0 Å2 |
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3- | - | - | 0.024 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.41→22.45 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 0 | 240 | 1 | 52 | 293 |
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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_d0.007 | 0.012 | 272 | X-RAY DIFFRACTION | r_bond_other_d0.006 | 0.017 | 134 | X-RAY DIFFRACTION | r_angle_refined_deg2.427 | 1.738 | 418 | X-RAY DIFFRACTION | r_angle_other_deg0.513 | 1.574 | 314 | X-RAY DIFFRACTION | r_chiral_restr0.187 | 0.2 | 47 | X-RAY DIFFRACTION | r_gen_planes_refined0.022 | 0.02 | 150 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 48 | X-RAY DIFFRACTION | r_nbd_refined0.158 | 0.2 | 55 | X-RAY DIFFRACTION | r_symmetry_nbd_other0.228 | 0.2 | 128 | X-RAY DIFFRACTION | r_nbtor_refined0.279 | 0.2 | 77 | X-RAY DIFFRACTION | r_symmetry_nbtor_other0.081 | 0.2 | 89 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.25 | 0.2 | 16 | X-RAY DIFFRACTION | r_symmetry_nbd_refined0.095 | 0.2 | 4 | X-RAY DIFFRACTION | r_nbd_other0.153 | 0.2 | 17 | X-RAY DIFFRACTION | r_symmetry_xyhbond_nbd_refined0.244 | 0.2 | 19 | X-RAY DIFFRACTION | r_scbond_it1.479 | 0.908 | 272 | X-RAY DIFFRACTION | r_scbond_other1.479 | 0.908 | 272 | X-RAY DIFFRACTION | r_scangle_it2.323 | 1.367 | 417 | X-RAY DIFFRACTION | r_scangle_other2.32 | 1.366 | 418 | X-RAY DIFFRACTION | r_lrange_it3.361 | 8.97 | 399 | X-RAY DIFFRACTION | r_lrange_other3.145 | 8.505 | 394 | | | | | | | | | | | | | | | | | | | | | |
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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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1.41-1.442 | 0.402 | 10 | 0.243 | 259 | X-RAY DIFFRACTION | 75.1397 | 1.442-1.482 | 0.211 | 18 | 0.195 | 289 | X-RAY DIFFRACTION | 82.973 | 1.482-1.524 | 0.241 | 13 | 0.232 | 269 | X-RAY DIFFRACTION | 82.2157 | 1.524-1.571 | 0.284 | 12 | 0.244 | 262 | X-RAY DIFFRACTION | 82.5301 | 1.571-1.622 | 0.21 | 12 | 0.194 | 265 | X-RAY DIFFRACTION | 81.2317 | 1.622-1.679 | 0.258 | 8 | 0.175 | 233 | X-RAY DIFFRACTION | 81.6949 | 1.679-1.742 | 0.358 | 11 | 0.187 | 236 | X-RAY DIFFRACTION | 80.719 | 1.742-1.813 | 0.21 | 15 | 0.191 | 231 | X-RAY DIFFRACTION | 80.6557 | 1.813-1.893 | 0.233 | 8 | 0.191 | 223 | X-RAY DIFFRACTION | 81.338 | 1.893-1.985 | 0.22 | 9 | 0.197 | 207 | X-RAY DIFFRACTION | 80 | 1.985-2.092 | 0.365 | 9 | 0.177 | 188 | X-RAY DIFFRACTION | 76.0618 | 2.092-2.218 | 0.256 | 12 | 0.184 | 179 | X-RAY DIFFRACTION | 76.4 | 2.218-2.369 | 0.187 | 5 | 0.18 | 168 | X-RAY DIFFRACTION | 74.2489 | 2.369-2.557 | 0.229 | 8 | 0.207 | 155 | X-RAY DIFFRACTION | 73.0942 | 2.557-2.799 | 0.264 | 5 | 0.19 | 141 | X-RAY DIFFRACTION | 73.7374 | 2.799-3.124 | 0.213 | 11 | 0.172 | 123 | X-RAY DIFFRACTION | 72.043 | 3.124-3.598 | 0.18 | 5 | 0.179 | 112 | X-RAY DIFFRACTION | 68.0233 | 3.598-4.385 | 0.214 | 4 | 0.204 | 92 | X-RAY DIFFRACTION | 65.7534 | 4.385-6.109 | 0.407 | 4 | 0.134 | 68 | X-RAY DIFFRACTION | 61.0169 | 6.109-10 | 0.175 | 4 | 0.17 | 39 | X-RAY DIFFRACTION | |
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