ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (1.20.1_4487: ???)精密化 | Aimless | | データスケーリング | XDS | | データ削減 | PHASER | | 位相決定 | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 1.6→92.76 Å / SU ML: 0.15 / 交差検証法: FREE R-VALUE / σ(F): 1.35 / 位相誤差: 17.08 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.1797 | 4908 | 4.95 % |
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Rwork | 0.1532 | - | - |
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obs | 0.1544 | 99232 | 99.99 % |
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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: 1.6→92.76 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4070 | 0 | 14 | 674 | 4758 |
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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_d0.017 | 4216 | X-RAY DIFFRACTION | f_angle_d1.501 | 5724 | X-RAY DIFFRACTION | f_dihedral_angle_d12.079 | 1552 | X-RAY DIFFRACTION | f_chiral_restr0.104 | 614 | X-RAY DIFFRACTION | f_plane_restr0.015 | 747 | | | | | |
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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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1.6-1.62 | 0.2366 | 163 | 0.2037 | 3114 | X-RAY DIFFRACTION | 100 | 1.62-1.63 | 0.2292 | 174 | 0.2015 | 3079 | X-RAY DIFFRACTION | 100 | 1.64-1.65 | 0.2019 | 166 | 0.1921 | 3134 | X-RAY DIFFRACTION | 100 | 1.66-1.68 | 0.2422 | 196 | 0.1957 | 3077 | X-RAY DIFFRACTION | 100 | 1.68-1.7 | 0.2253 | 167 | 0.1935 | 3155 | X-RAY DIFFRACTION | 100 | 1.7-1.72 | 0.2878 | 162 | 0.231 | 3118 | X-RAY DIFFRACTION | 100 | 1.72-1.75 | 0.2606 | 165 | 0.2268 | 3102 | X-RAY DIFFRACTION | 100 | 1.75-1.77 | 0.3075 | 151 | 0.2131 | 3117 | X-RAY DIFFRACTION | 100 | 1.77-1.8 | 0.2126 | 180 | 0.2079 | 3126 | X-RAY DIFFRACTION | 100 | 1.8-1.83 | 0.2194 | 143 | 0.1825 | 3135 | X-RAY DIFFRACTION | 100 | 1.83-1.86 | 0.2172 | 173 | 0.1694 | 3093 | X-RAY DIFFRACTION | 100 | 1.86-1.89 | 0.1897 | 199 | 0.1578 | 3103 | X-RAY DIFFRACTION | 100 | 1.89-1.93 | 0.1918 | 142 | 0.1592 | 3186 | X-RAY DIFFRACTION | 100 | 1.93-1.97 | 0.1985 | 136 | 0.1539 | 3134 | X-RAY DIFFRACTION | 100 | 1.97-2.01 | 0.1856 | 176 | 0.1562 | 3107 | X-RAY DIFFRACTION | 100 | 2.01-2.06 | 0.1828 | 159 | 0.1546 | 3135 | X-RAY DIFFRACTION | 100 | 2.06-2.11 | 0.1787 | 163 | 0.1572 | 3145 | X-RAY DIFFRACTION | 100 | 2.11-2.17 | 0.1809 | 145 | 0.1608 | 3102 | X-RAY DIFFRACTION | 100 | 2.17-2.23 | 0.1775 | 171 | 0.1567 | 3170 | X-RAY DIFFRACTION | 100 | 2.23-2.3 | 0.1776 | 152 | 0.145 | 3152 | X-RAY DIFFRACTION | 100 | 2.3-2.39 | 0.1631 | 153 | 0.1383 | 3157 | X-RAY DIFFRACTION | 100 | 2.39-2.48 | 0.1695 | 166 | 0.1419 | 3125 | X-RAY DIFFRACTION | 100 | 2.48-2.6 | 0.1797 | 179 | 0.1504 | 3131 | X-RAY DIFFRACTION | 100 | 2.6-2.73 | 0.1548 | 178 | 0.1484 | 3174 | X-RAY DIFFRACTION | 100 | 2.73-2.9 | 0.1647 | 149 | 0.153 | 3164 | X-RAY DIFFRACTION | 100 | 2.9-3.13 | 0.1693 | 168 | 0.1513 | 3156 | X-RAY DIFFRACTION | 100 | 3.13-3.44 | 0.1912 | 146 | 0.1347 | 3188 | X-RAY DIFFRACTION | 100 | 3.44-3.94 | 0.1396 | 151 | 0.1223 | 3202 | X-RAY DIFFRACTION | 100 | 3.94-4.96 | 0.1268 | 149 | 0.1129 | 3228 | X-RAY DIFFRACTION | 100 | 4.97-92.76 | 0.1735 | 186 | 0.166 | 3315 | X-RAY DIFFRACTION | 100 |
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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 | 0.7207 | 0.7417 | -0.2808 | 5.9475 | 0.6641 | 0.5824 | -0.2508 | -0.0095 | -0.3795 | 0.0953 | 0.0119 | -0.1584 | 0.7746 | 0.0702 | -0.1044 | 0.3174 | 0.0377 | 0.0495 | 0.2154 | -0.0241 | 0.168 | 39.901 | -21.914 | 5.548 | 2 | 1.1412 | -0.4609 | -1.4324 | 0.5489 | 1.2232 | 4.2982 | -0.0131 | -0.3665 | 0.138 | 0.0761 | 0.1458 | -0.0949 | -0.2576 | 0.5641 | -0.3514 | 0.1914 | 0.0183 | -0.0091 | 0.216 | -0.0234 | 0.1384 | 52.159 | -23.012 | -11.796 | 3 | 1.2972 | -0.1904 | -0.5135 | 0.8765 | 0.1967 | 1.4608 | -0.069 | -0.0871 | -0.052 | 0.0972 | 0.0318 | 0.0079 | 0.1236 | 0.0641 | 0.0286 | 0.1257 | 0.006 | 0.0104 | 0.0837 | -0.0041 | 0.0772 | 41.555 | -24.66 | -16.335 | 4 | 2.0328 | 0.8828 | -0.7727 | 2.7932 | -0.4953 | 3.3629 | -0.0105 | 0.0496 | 0.0766 | -0.0633 | -0.0016 | 0.0238 | -0.1327 | -0.2064 | -0.0163 | 0.107 | 0.0217 | 0.0044 | 0.0985 | -0.0199 | 0.0909 | 27.443 | -12.477 | -18.657 | 5 | 0.6043 | -0.1066 | -0.5273 | 1.4379 | -0.5934 | 2.2949 | -0.022 | -0.0598 | 0.0271 | 0.0841 | 0.0245 | 0.0309 | -0.0573 | 0.0269 | 0.0008 | 0.1483 | 0.004 | 0.0032 | 0.125 | -0.0169 | 0.1058 | 32.846 | -13.5 | -6.606 | 6 | 1.2875 | -0.3249 | -0.4949 | 0.4815 | 1.4263 | 4.7021 | -0.3658 | 0.1534 | 0.3891 | -0.449 | -0.0534 | -0.2422 | -0.3037 | -0.4367 | -0.0006 | 0.3351 | 0.0048 | 0.0035 | 0.1395 | 0.0112 | 0.2613 | 41.929 | 24.198 | -44.238 | 7 | 1.457 | 0.5803 | 0.3295 | 4.8352 | 1.0787 | 0.4874 | -0.0132 | -0.1047 | 0.1798 | 0.1933 | -0.0643 | 0.4437 | -0.0874 | -0.1092 | 0.1848 | 0.138 | 0.0189 | 0.0006 | 0.1397 | -0.0042 | 0.0989 | 30.497 | 5.898 | -45.024 | 8 | 1.1176 | -0.1757 | 0.0124 | 1.9082 | 0.296 | 1.1133 | 0.0074 | -0.028 | 0.0629 | 0.0101 | -0.0136 | 0.0483 | -0.1289 | -0.0702 | -0.0116 | 0.0673 | -0.0009 | -0.0034 | 0.0829 | -0.0059 | 0.0512 | 37.177 | 2.754 | -44.312 | 9 | 3.1725 | 1.0832 | 1.8624 | 7.3355 | 0.0096 | 5.4069 | 0.1219 | 0.2042 | 0.2764 | -0.0626 | -0.1415 | 0.2653 | -0.1867 | -0.2207 | 0.0636 | 0.1649 | 0.0186 | -0.0015 | 0.1322 | 0.0049 | 0.0536 | 36.583 | 8.481 | -57.246 | 10 | 1.3567 | -0.5141 | 0.3097 | 2.5571 | -1.2014 | 2.9255 | -0.0082 | 0.0596 | -0.0288 | -0.117 | -0.0118 | -0.1438 | 0.115 | 0.0799 | 0.0236 | 0.096 | -0.0129 | 0.0018 | 0.0814 | -0.0108 | 0.091 | 50.231 | -0.788 | -43.224 | 11 | 2.0551 | 0.6775 | -1.2118 | 1.8476 | -0.2965 | 2.426 | 0.0376 | -0.0699 | 0.0054 | 0.2118 | -0.0004 | -0.0394 | 0.0642 | -0.0823 | -0.0181 | 0.1045 | -0.0132 | -0.0185 | 0.0819 | -0.0187 | 0.0735 | 50.779 | 2.098 | -30.53 | 12 | 1.179 | 0.2759 | 0.3154 | 1.0445 | -0.1836 | 1.9161 | 0.0021 | -0.0243 | 0.1755 | -0.0118 | -0.0335 | 0.0153 | -0.1576 | -0.0075 | 0.0395 | 0.1324 | 0.0007 | 0.0042 | 0.0947 | -0.0168 | 0.1474 | 50.619 | 15.992 | -36.539 |
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精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details | Auth asym-ID | Auth seq-ID |
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1 | X-RAY DIFFRACTION | 1 | ( CHAIN A AND RESID 55:71 )A55 - 71 | 2 | X-RAY DIFFRACTION | 2 | ( CHAIN A AND RESID 72:97 )A72 - 97 | 3 | X-RAY DIFFRACTION | 3 | ( CHAIN A AND RESID 98:225 )A98 - 225 | 4 | X-RAY DIFFRACTION | 4 | ( CHAIN A AND RESID 226:259 )A226 - 259 | 5 | X-RAY DIFFRACTION | 5 | ( CHAIN A AND RESID 260:319 )A260 - 319 | 6 | X-RAY DIFFRACTION | 6 | ( CHAIN B AND RESID 56:71 )B56 - 71 | 7 | X-RAY DIFFRACTION | 7 | ( CHAIN B AND RESID 72:97 )B72 - 97 | 8 | X-RAY DIFFRACTION | 8 | ( CHAIN B AND RESID 98:169 )B98 - 169 | 9 | X-RAY DIFFRACTION | 9 | ( CHAIN B AND RESID 170:182 )B170 - 182 | 10 | X-RAY DIFFRACTION | 10 | ( CHAIN B AND RESID 183:225 )B183 - 225 | 11 | X-RAY DIFFRACTION | 11 | ( CHAIN B AND RESID 226:272 )B226 - 272 | 12 | X-RAY DIFFRACTION | 12 | ( CHAIN B AND RESID 273:319 )B273 - 319 | | | | | | | | | | | | | | | | | | | | | | | | |
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