ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | 1.9_1692精密化 | HKL-2000 | | データ削減 | HKL-2000 | | 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: 3UWS 解像度: 1.653→49.849 Å / SU ML: 0.16 / 交差検証法: FREE R-VALUE / σ(F): 1.35 / 位相誤差: 19.13
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1932 | 1997 | 4.92 % |
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Rwork | 0.1586 | - | - |
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obs | 0.1604 | 40581 | 98.84 % |
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溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.11 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.653→49.849 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2753 | 0 | 6 | 226 | 2985 |
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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_d0.02 | 2827 | X-RAY DIFFRACTION | f_angle_d1.77 | 3846 | X-RAY DIFFRACTION | f_dihedral_angle_d13.352 | 1013 | X-RAY DIFFRACTION | f_chiral_restr0.093 | 420 | X-RAY DIFFRACTION | f_plane_restr0.012 | 492 | | | | | |
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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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1.6533-1.6947 | 0.2451 | 138 | 0.2377 | 2664 | X-RAY DIFFRACTION | 97 | 1.6947-1.7405 | 0.2539 | 142 | 0.2088 | 2755 | X-RAY DIFFRACTION | 99 | 1.7405-1.7917 | 0.2016 | 142 | 0.1893 | 2716 | X-RAY DIFFRACTION | 99 | 1.7917-1.8495 | 0.2316 | 141 | 0.1784 | 2741 | X-RAY DIFFRACTION | 99 | 1.8495-1.9157 | 0.1998 | 140 | 0.1713 | 2699 | X-RAY DIFFRACTION | 98 | 1.9157-1.9924 | 0.2065 | 144 | 0.1566 | 2766 | X-RAY DIFFRACTION | 100 | 1.9924-2.083 | 0.1798 | 142 | 0.1522 | 2749 | X-RAY DIFFRACTION | 100 | 2.083-2.1929 | 0.1938 | 143 | 0.1568 | 2765 | X-RAY DIFFRACTION | 99 | 2.1929-2.3302 | 0.2047 | 142 | 0.1613 | 2744 | X-RAY DIFFRACTION | 99 | 2.3302-2.5102 | 0.2006 | 141 | 0.1712 | 2740 | X-RAY DIFFRACTION | 98 | 2.5102-2.7627 | 0.2246 | 144 | 0.1675 | 2788 | X-RAY DIFFRACTION | 100 | 2.7627-3.1625 | 0.2227 | 144 | 0.1675 | 2779 | X-RAY DIFFRACTION | 99 | 3.1625-3.9841 | 0.1748 | 145 | 0.1425 | 2793 | X-RAY DIFFRACTION | 98 | 3.9841-49.8721 | 0.1687 | 149 | 0.1486 | 2885 | X-RAY DIFFRACTION | 98 |
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精密化 TLS | 手法: refined / Refine-ID: X-RAY DIFFRACTION ID | L11 (°2) | L12 (°2) | L13 (°2) | L22 (°2) | L23 (°2) | L33 (°2) | S11 (Å °) | S12 (Å °) | S13 (Å °) | S21 (Å °) | S22 (Å °) | S23 (Å °) | S31 (Å °) | S32 (Å °) | S33 (Å °) | T11 (Å2) | T12 (Å2) | T13 (Å2) | T22 (Å2) | T23 (Å2) | T33 (Å2) | Origin x (Å) | Origin y (Å) | Origin z (Å) |
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1 | 1.8324 | 1.2204 | -0.9621 | 1.8754 | 1.1286 | 3.9312 | -0.1107 | 0.297 | -0.086 | -0.1989 | -0.056 | 0.2905 | 0.0749 | -0.1889 | -0.0121 | 0.1895 | 0.0074 | -0.0158 | 0.2215 | 0.0094 | 0.2469 | 21.255 | 8.7605 | -25.0745 | 2 | 1.8353 | 0.5685 | 0.2336 | 2.9315 | 1.3522 | 3.7111 | -0.1325 | 0.1216 | -0.2546 | 0.1554 | -0.2522 | 0.728 | 0.5299 | -0.6106 | -0.025 | 0.2692 | -0.0592 | 0.0586 | 0.2767 | -0.0074 | 0.4452 | 15.8731 | 2.0474 | -20.592 | 3 | 0.61 | 0.421 | -0.2284 | 1.5169 | 0.9987 | 2.4663 | 0.0068 | -0.1072 | -0.0357 | 0.242 | -0.0735 | 0.5497 | 0.1593 | -0.2621 | 0.0014 | 0.2359 | 0.0222 | 0.0647 | 0.264 | 0.0305 | 0.266 | 18.6609 | 17.9262 | -7.9275 | 4 | 1.076 | -1.178 | -0.9417 | 3.0171 | 2.108 | 1.715 | 0.0133 | -0.1299 | 0.0818 | -0.1374 | 0.131 | 0.0114 | -0.2601 | 0.1157 | -0.0016 | 0.2196 | 0.0158 | 0.0269 | 0.2176 | 0.0211 | 0.1815 | 26.2575 | 24.1948 | -12.6751 | 5 | 1.4483 | -1.1114 | -1.1159 | 3.9376 | 1.8664 | 3.5366 | 0.0552 | -0.0518 | 0.159 | -0.209 | 0.0483 | 0.1097 | -0.3476 | -0.105 | 0.0031 | 0.2013 | 0.0119 | 0.0476 | 0.1763 | 0.0158 | 0.2079 | 20.1328 | 34.5421 | -7.8162 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details |
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1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid 25 through 62 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 63 through 126 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 148 through 200 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 201 through 275)5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 276 through 377) | | | | |
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