ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (phenix.refine: 1.9_1692)精密化 | XDS | | データ削減 | Aimless | | データスケーリング | PHASER | | 位相決定 | |
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精密化 | 解像度: 2→38.819 Å / SU ML: 0.18 / 交差検証法: FREE R-VALUE / σ(F): 1.33 / 位相誤差: 20.05 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2018 | 1612 | 5.06 % |
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Rwork | 0.1807 | - | - |
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obs | 0.1818 | 31871 | 98.24 % |
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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 / 溶媒モデル: FLAT BULK SOLVENT MODEL |
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精密化ステップ | サイクル: LAST / 解像度: 2→38.819 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2863 | 0 | 0 | 332 | 3195 |
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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_d0.003 | 2940 | X-RAY DIFFRACTION | f_angle_d0.716 | 3992 | X-RAY DIFFRACTION | f_dihedral_angle_d11.154 | 1079 | X-RAY DIFFRACTION | f_chiral_restr0.029 | 422 | X-RAY DIFFRACTION | f_plane_restr0.003 | 519 | | | | | |
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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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2-2.0589 | 0.2807 | 141 | 0.2633 | 2493 | X-RAY DIFFRACTION | 100 | 2.0589-2.1253 | 0.2671 | 119 | 0.2416 | 2506 | X-RAY DIFFRACTION | 100 | 2.1253-2.2013 | 0.3002 | 143 | 0.2273 | 2507 | X-RAY DIFFRACTION | 100 | 2.2013-2.2894 | 0.2655 | 121 | 0.2164 | 2543 | X-RAY DIFFRACTION | 99 | 2.2894-2.3936 | 0.2549 | 127 | 0.208 | 2503 | X-RAY DIFFRACTION | 99 | 2.3936-2.5198 | 0.2305 | 126 | 0.1975 | 2519 | X-RAY DIFFRACTION | 99 | 2.5198-2.6776 | 0.2008 | 131 | 0.1841 | 2540 | X-RAY DIFFRACTION | 100 | 2.6776-2.8843 | 0.1978 | 144 | 0.1934 | 2538 | X-RAY DIFFRACTION | 99 | 2.8843-3.1744 | 0.2209 | 145 | 0.1805 | 2510 | X-RAY DIFFRACTION | 99 | 3.1744-3.6335 | 0.2124 | 141 | 0.1696 | 2526 | X-RAY DIFFRACTION | 98 | 3.6335-4.5767 | 0.1429 | 140 | 0.1433 | 2500 | X-RAY DIFFRACTION | 95 | 4.5767-38.8266 | 0.1719 | 134 | 0.1655 | 2574 | X-RAY DIFFRACTION | 93 |
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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 | 0.3498 | -0.1054 | 0.0637 | 0.1697 | -0.0079 | 0.0185 | -0.01 | -0.055 | -0.0324 | 0.0327 | 0.0395 | -0.0639 | 0.0099 | -0.0258 | 0 | 0.1511 | -0.0226 | -0.0092 | 0.1872 | 0.0003 | 0.1619 | 96.6518 | 52.022 | 62.6071 | 2 | -0.0147 | -0.0181 | 0.0024 | 0.0387 | 0.0417 | 0.1408 | 0.2206 | -0.0858 | 0.1814 | 0.0201 | 0.003 | -0.0361 | -0.1967 | 0.0133 | -0 | 0.1741 | -0.024 | 0.0095 | 0.186 | -0.018 | 0.2141 | 90.0897 | 65.6255 | 65.3824 | 3 | 0.2194 | 0.1792 | 0.2321 | 0.213 | -0.0848 | 0.161 | -0.0141 | 0.0142 | 0.0557 | 0.096 | 0.0913 | 0.0102 | 0.0135 | -0.2201 | 0 | 0.1765 | 0.0099 | 0.0211 | 0.207 | 0.0156 | 0.1872 | 78.6463 | 56.6059 | 68.4174 | 4 | 0.0725 | 0.0087 | -0.0686 | 0.0067 | -0.0006 | 0.0665 | 0.194 | -0.0202 | -0.2567 | 0.1616 | -0.0632 | -0.0871 | 0.2178 | 0.1887 | 0 | 0.2677 | 0.018 | -0.0395 | 0.2206 | -0.0334 | 0.2642 | 108.0098 | 41.5962 | 52.647 | 5 | 0.0568 | 0.0599 | 0.0246 | 0.1425 | 0.0495 | 0.0824 | -0.0398 | 0.0377 | -0.0202 | 0.0762 | 0.0106 | 0.0059 | 0.1757 | -0.1525 | -0 | 0.1553 | -0.0124 | 0.006 | 0.2441 | -0.0209 | 0.1606 | 77.2898 | 54.0534 | 64.7516 | 6 | 0.1777 | 0.162 | -0.0664 | 0.1223 | 0.1219 | 0.174 | 0.0626 | -0.026 | -0.1161 | -0.0908 | 0.0255 | 0.0376 | 0.0345 | -0.0277 | 0 | 0.1373 | -0.0141 | -0.0167 | 0.1532 | 0.0009 | 0.1542 | 93.6817 | 52.4471 | 59.1245 | 7 | 0.1665 | 0.134 | -0.0065 | 0.0387 | -0.0582 | 0.0528 | 0.0209 | 0.0219 | -0.0119 | -0.0884 | -0.0954 | -0.1903 | 0.0998 | 0.0959 | -0 | 0.1936 | 0.0057 | -0.004 | 0.1865 | 0.0048 | 0.1793 | 76.8311 | 38.5718 | 45.2711 | 8 | 0.1428 | -0.0537 | 0.1083 | 0.0737 | -0.1514 | 0.0924 | 0.062 | -0.0216 | -0.0631 | -0.1448 | 0.0569 | 0.1268 | 0.0132 | -0.1636 | -0 | 0.1921 | -0.0411 | -0.0265 | 0.2069 | 0.0191 | 0.1789 | 61.4731 | 35.8723 | 45.6893 | 9 | 0.0092 | -0.0922 | 0.0404 | 0.0264 | -0.0922 | 0.0789 | 0.0053 | 0.0079 | 0.0559 | -0.0132 | 0.0985 | 0.0912 | -0.0289 | -0.147 | 0 | 0.1454 | -0.0091 | -0.0144 | 0.1915 | 0.0035 | 0.2024 | 60.8336 | 50.1471 | 42.7213 | 10 | -0.0225 | 0.0304 | 0.197 | 0.0618 | -0.029 | -0.0527 | 0.0016 | -0.0488 | 0.0136 | 0.0605 | 0.009 | -0.0704 | -0.1305 | -0.0625 | 0 | 0.171 | 0.0233 | 0.0074 | 0.1978 | 0.0116 | 0.1863 | 74.7749 | 54.5966 | 39.7001 | 11 | 0.0116 | -0.0001 | -0.0116 | 0.003 | -0.0211 | 0.0281 | 0.0189 | 0.0749 | -0.2341 | 0.0946 | 0.1343 | -0.1061 | 0.263 | -0.017 | -0 | 0.2429 | -0.016 | -0.003 | 0.1518 | 0.0275 | 0.2326 | 67.1642 | 24.738 | 57.1444 | 12 | 0.2033 | 0.076 | -0.071 | 0.1618 | -0.0099 | 0.4624 | -0.0587 | -0.0039 | -0.0048 | 0.0662 | 0.0779 | -0.1398 | 0.0723 | -0.0549 | 0 | 0.1435 | -0.0093 | -0.0037 | 0.1632 | -0.0057 | 0.1505 | 74.4255 | 41.0749 | 48.9402 | 13 | 0.0037 | -0.0345 | -0.0209 | 0.0278 | 0.0167 | 0.0074 | 0.2292 | 0.1777 | -0.0363 | -0.6211 | -0.0504 | -0.0776 | 0.124 | 0.3208 | 0 | 0.405 | 0.0003 | 0.0052 | 0.228 | 0.0113 | 0.1823 | 70.2487 | 24.8516 | 44.1263 | 14 | 0.0717 | 0.0429 | 0.0909 | 0.0115 | -0.056 | 0.055 | 0.0359 | -0.2618 | 0.0202 | 0.1822 | 0.0281 | -0.0838 | -0.0003 | 0.0075 | -0 | 0.1834 | -0.0192 | -0.006 | 0.2493 | -0.0069 | 0.2219 | 67.451 | 44.4223 | 51.3457 |
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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 2 through 48 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 49 through 70 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 71 through 96 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 97 through 122 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 123 through 144 )6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 145 through 183 )7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 2 through 20 )8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 21 through 48 )9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 49 through 70 )10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 71 through 96 )11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 97 through 106 )12 | X-RAY DIFFRACTION | 12 | chain 'B' and (resid 107 through 157 )13 | X-RAY DIFFRACTION | 13 | chain 'B' and (resid 158 through 172 )14 | X-RAY DIFFRACTION | 14 | chain 'B' and (resid 173 through 183 ) | | | | | | | | | | | | | |
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