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 | SOLVE | | 位相決定 | PHENIX | (phenix.refine: 1.7_650)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: 単波長異常分散 / 解像度: 1→14.992 Å / SU ML: 0.07 / σ(F): 0 / 位相誤差: 13.89 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1418 | 3486 | 89 % |
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Rwork | 0.1328 | - | - |
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obs | 0.1329 | 222826 | 81.88 % |
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溶媒の処理 | 減衰半径: 0 Å / VDWプローブ半径: 0 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL / Bsol: 108.829 Å2 / ksol: 0.6 e/Å3 |
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原子変位パラメータ | | Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.4858 Å2 | 0 Å2 | -0 Å2 |
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2- | - | 0.7572 Å2 | 0 Å2 |
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3- | - | - | -1.243 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1→14.992 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3466 | 0 | 35 | 1017 | 4518 |
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拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
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X-RAY DIFFRACTION | f_bond_d0.005 | 3559 | X-RAY DIFFRACTION | f_angle_d1.163 | 4851 | X-RAY DIFFRACTION | f_dihedral_angle_d11.383 | 1250 | X-RAY DIFFRACTION | f_chiral_restr0.072 | 614 | X-RAY DIFFRACTION | f_plane_restr0.005 | 608 | | | | | |
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Refine LS restraints NCS | Ens-ID | Dom-ID | Auth asym-ID | 数 | Refine-ID | タイプ | Rms dev position (Å) |
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1 | 1 | A1149 | X-RAY DIFFRACTION | POSITIONAL | 1 | 2 | B1149 | X-RAY DIFFRACTION | POSITIONAL0.385 | 1 | 3 | C1146 | X-RAY DIFFRACTION | POSITIONAL0.475 | | | | | | |
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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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1.0004-1.0141 | 0.2935 | 76 | 0.2787 | 8853 | X-RAY DIFFRACTION | 46 | 1.0141-1.0286 | 0.2349 | 92 | 0.2597 | 10556 | X-RAY DIFFRACTION | 56 | 1.0286-1.0439 | 0.2465 | 106 | 0.2604 | 11785 | X-RAY DIFFRACTION | 62 | 1.0439-1.0602 | 0.2225 | 118 | 0.2239 | 12486 | X-RAY DIFFRACTION | 66 | 1.0602-1.0776 | 0.2339 | 127 | 0.2033 | 13418 | X-RAY DIFFRACTION | 70 | 1.0776-1.0962 | 0.2234 | 117 | 0.19 | 13990 | X-RAY DIFFRACTION | 73 | 1.0962-1.1161 | 0.1625 | 114 | 0.1614 | 14291 | X-RAY DIFFRACTION | 75 | 1.1161-1.1376 | 0.1567 | 123 | 0.1487 | 14773 | X-RAY DIFFRACTION | 77 | 1.1376-1.1608 | 0.1847 | 143 | 0.142 | 15059 | X-RAY DIFFRACTION | 79 | 1.1608-1.186 | 0.1444 | 144 | 0.138 | 15368 | X-RAY DIFFRACTION | 81 | 1.186-1.2136 | 0.1466 | 135 | 0.1316 | 15644 | X-RAY DIFFRACTION | 82 | 1.2136-1.2439 | 0.1469 | 151 | 0.1326 | 15936 | X-RAY DIFFRACTION | 84 | 1.2439-1.2775 | 0.1712 | 153 | 0.1299 | 16195 | X-RAY DIFFRACTION | 85 | 1.2775-1.3151 | 0.131 | 138 | 0.1252 | 16601 | X-RAY DIFFRACTION | 87 | 1.3151-1.3575 | 0.1445 | 143 | 0.1339 | 16903 | X-RAY DIFFRACTION | 88 | 1.3575-1.406 | 0.1431 | 150 | 0.1218 | 17041 | X-RAY DIFFRACTION | 90 | 1.406-1.4623 | 0.1206 | 165 | 0.1133 | 17403 | X-RAY DIFFRACTION | 91 | 1.4623-1.5288 | 0.1167 | 156 | 0.1053 | 17677 | X-RAY DIFFRACTION | 93 | 1.5288-1.6093 | 0.105 | 155 | 0.1012 | 17893 | X-RAY DIFFRACTION | 94 | 1.6093-1.71 | 0.1212 | 173 | 0.1144 | 17650 | X-RAY DIFFRACTION | 93 | 1.71-1.8418 | 0.1167 | 152 | 0.1097 | 18174 | X-RAY DIFFRACTION | 95 | 1.8418-2.0267 | 0.1165 | 172 | 0.1127 | 18327 | X-RAY DIFFRACTION | 96 | 2.0267-2.3191 | 0.1112 | 169 | 0.1119 | 18654 | X-RAY DIFFRACTION | 98 | 2.3191-2.9182 | 0.136 | 165 | 0.1229 | 18584 | X-RAY DIFFRACTION | 98 | 2.9182-14.9933 | 0.1538 | 149 | 0.1509 | 16876 | X-RAY DIFFRACTION | 89 |
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