ソフトウェア | 名称 | バージョン | 分類 |
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Blu-Ice | | データ収集 | SHELXD | | 位相決定 | PHENIX | (phenix.refine: 1.7.3_928)精密化 | XDS | | データ削減 | SCALA | | 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: 0.92→23.33 Å / SU ML: 0.1 / σ(F): 1.98 / 位相誤差: 15.14 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.149 | 4695 | 5.1 % |
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Rwork | 0.1397 | - | - |
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obs | 0.1401 | 46920 | 81.74 % |
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溶媒の処理 | 減衰半径: 0.47 Å / VDWプローブ半径: 0.8 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL / Bsol: 42.295 Å2 / ksol: 0.439 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- | -0.2315 Å2 | -1.9032 Å2 | 0.7312 Å2 |
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2- | - | 1.5877 Å2 | 0.3666 Å2 |
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3- | - | - | -1.3562 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 0.92→23.33 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 0 | 488 | 237 | 197 | 922 |
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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_d0.011 | 1050 | X-RAY DIFFRACTION | f_angle_d1.62 | 1572 | X-RAY DIFFRACTION | f_dihedral_angle_d34.206 | 338 | X-RAY DIFFRACTION | f_chiral_restr0.074 | 134 | X-RAY DIFFRACTION | f_plane_restr0.017 | 59 | | | | | |
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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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0.92-0.9305 | 0.3264 | 88 | 0.2866 | 1572 | X-RAY DIFFRACTION | 45 | 0.9305-0.9414 | 0.291 | 116 | 0.2697 | 2133 | X-RAY DIFFRACTION | 60 | 0.9414-0.9529 | 0.2969 | 143 | 0.2642 | 2743 | X-RAY DIFFRACTION | 75 | 0.9529-0.965 | 0.2756 | 149 | 0.2504 | 2817 | X-RAY DIFFRACTION | 80 | 0.965-0.9777 | 0.2312 | 142 | 0.2157 | 2890 | X-RAY DIFFRACTION | 81 | 0.9777-0.9911 | 0.2629 | 157 | 0.2046 | 2956 | X-RAY DIFFRACTION | 82 | 0.9911-1.0052 | 0.2218 | 146 | 0.1955 | 2834 | X-RAY DIFFRACTION | 80 | 1.0052-1.0202 | 0.2175 | 156 | 0.1824 | 2788 | X-RAY DIFFRACTION | 81 | 1.0202-1.0362 | 0.1964 | 131 | 0.1802 | 2910 | X-RAY DIFFRACTION | 78 | 1.0362-1.0532 | 0.1948 | 156 | 0.1664 | 2721 | X-RAY DIFFRACTION | 79 | 1.0532-1.0713 | 0.182 | 156 | 0.153 | 3082 | X-RAY DIFFRACTION | 85 | 1.0713-1.0908 | 0.1612 | 156 | 0.147 | 3040 | X-RAY DIFFRACTION | 85 | 1.0908-1.1118 | 0.1522 | 173 | 0.1409 | 3029 | X-RAY DIFFRACTION | 87 | 1.1118-1.1345 | 0.1746 | 165 | 0.1354 | 3079 | X-RAY DIFFRACTION | 85 | 1.1345-1.1592 | 0.1443 | 192 | 0.1297 | 2952 | X-RAY DIFFRACTION | 84 | 1.1592-1.1861 | 0.1507 | 174 | 0.1253 | 2895 | X-RAY DIFFRACTION | 82 | 1.1861-1.2158 | 0.1398 | 150 | 0.1234 | 2681 | X-RAY DIFFRACTION | 76 | 1.2158-1.2487 | 0.1276 | 170 | 0.1196 | 3184 | X-RAY DIFFRACTION | 88 | 1.2487-1.2854 | 0.1467 | 157 | 0.1141 | 3076 | X-RAY DIFFRACTION | 87 | 1.2854-1.3269 | 0.1195 | 204 | 0.1062 | 3108 | X-RAY DIFFRACTION | 88 | 1.3269-1.3743 | 0.1321 | 167 | 0.1073 | 3142 | X-RAY DIFFRACTION | 88 | 1.3743-1.4293 | 0.1351 | 153 | 0.1073 | 3130 | X-RAY DIFFRACTION | 87 | 1.4293-1.4944 | 0.1324 | 190 | 0.1042 | 2856 | X-RAY DIFFRACTION | 81 | 1.4944-1.5731 | 0.1286 | 145 | 0.115 | 3048 | X-RAY DIFFRACTION | 85 | 1.5731-1.6717 | 0.1122 | 172 | 0.1197 | 3226 | X-RAY DIFFRACTION | 90 | 1.6717-1.8007 | 0.1357 | 171 | 0.1237 | 3103 | X-RAY DIFFRACTION | 88 | 1.8007-1.9818 | 0.1502 | 122 | 0.1319 | 3153 | X-RAY DIFFRACTION | 87 | 1.9818-2.2684 | 0.1521 | 142 | 0.139 | 2904 | X-RAY DIFFRACTION | 81 | 2.2684-2.8571 | 0.1553 | 197 | 0.1604 | 3157 | X-RAY DIFFRACTION | 90 | 2.8571-23.3378 | 0.1494 | 155 | 0.1524 | 3110 | X-RAY DIFFRACTION | 86 |
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