ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (1.12_2829: ???)精密化 | HKL-2000 | | データ削減 | SCALEPACK | | 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 / 解像度: 1.6→40.185 Å / SU ML: 0.14 / 交差検証法: FREE R-VALUE / σ(F): 1.35 / 位相誤差: 23.05
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2225 | 681 | 4.97 % |
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Rwork | 0.1919 | - | - |
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obs | 0.1935 | 13712 | 98.62 % |
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溶媒の処理 | 減衰半径: 1 Å / VDWプローブ半径: 1.1 Å |
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精密化ステップ | サイクル: LAST / 解像度: 1.6→40.185 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 884 | 0 | 12 | 81 | 977 |
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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_d0.008 | 991 | X-RAY DIFFRACTION | f_angle_d0.887 | 1316 | X-RAY DIFFRACTION | f_dihedral_angle_d20.767 | 652 | X-RAY DIFFRACTION | f_chiral_restr0.044 | 122 | X-RAY DIFFRACTION | f_plane_restr0.004 | 177 | | | | | |
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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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1.6-1.7236 | 0.2766 | 133 | 0.2126 | 2520 | X-RAY DIFFRACTION | 98 | 1.7236-1.897 | 0.2378 | 121 | 0.2065 | 2558 | X-RAY DIFFRACTION | 98 | 1.897-2.1715 | 0.2273 | 133 | 0.1881 | 2573 | X-RAY DIFFRACTION | 98 | 2.1715-2.7358 | 0.2274 | 125 | 0.1822 | 2626 | X-RAY DIFFRACTION | 99 | 2.7358-40.1978 | 0.2075 | 169 | 0.1917 | 2754 | 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 | 1.9767 | -1.2822 | 1.0856 | 2.0209 | -0.3811 | 4.4251 | 0.1206 | 0.6267 | 0.5678 | -0.3311 | -0.25 | 0.0112 | -0.4931 | -0.1995 | 0.19 | 0.2321 | 0.0022 | -0.1313 | 0.2505 | 0.1734 | 0.4651 | 32.0648 | 73.4554 | 3.7741 | 2 | 6.6466 | -0.7876 | -3.3914 | 2.7461 | 2.9037 | 4.1494 | 0.1073 | 0.444 | 0.3167 | -0.4559 | 0.0312 | 0.7348 | -0.4839 | -0.7138 | -0.0462 | 0.1885 | -0.0005 | -0.0655 | 0.1556 | 0.051 | 0.2114 | 31.9241 | 66.1399 | 5.8813 | 3 | 4.739 | 1.277 | -0.8178 | 3.1871 | -1.3986 | 4.1371 | -0.005 | -0.0352 | 0.1357 | -0.1899 | 0.098 | 1.0621 | -0.0429 | -1.0125 | -0.1133 | 0.1142 | -0.0098 | -0.0404 | 0.2269 | 0.0341 | 0.2594 | 29.5007 | 58.5175 | 7.3311 | 4 | 4.0813 | 3.7361 | 1.1315 | 5.3675 | 1.0836 | 4.1335 | -0.2394 | 0.2487 | 0.244 | -0.0514 | 0.1614 | 0.9031 | -0.0445 | -0.5932 | -0.0965 | 0.1186 | -0.039 | 0.06 | 0.1743 | 0.0373 | 0.177 | 30.0831 | 51.589 | 8.243 | 5 | 9.8146 | -3.9892 | -1.2204 | 6.9435 | 3.3739 | 9.2132 | 0.0336 | 0.3266 | 0.0541 | -0.571 | -0.0069 | -0.2141 | -0.1769 | 0.0405 | -0.0564 | 0.1492 | -0.036 | 0.0625 | 0.1299 | 0.0136 | 0.1062 | 30.1095 | 44.7163 | 10.7863 | 6 | 4.3218 | 0.0645 | 2.511 | 1.9445 | -0.9535 | 6.1715 | 0.14 | 0.4794 | -0.625 | -0.5342 | -0.1366 | 0.1258 | 0.3742 | -0.3533 | -0.0029 | 0.2711 | -0.0895 | 0.0361 | 0.2548 | -0.1234 | 0.166 | 36.2076 | 50.6074 | 1.4424 | 7 | 0.4413 | 0.2109 | -0.3092 | 0.4493 | 1.1223 | 4.8796 | -0.099 | 0.2114 | -0.0544 | -0.3177 | 0.0344 | -0.0033 | 0.0959 | -0.0211 | -0.1503 | 0.2405 | -0.0939 | 0.0239 | 0.244 | -0.0517 | 0.0143 | 38.2646 | 57.4536 | 2.4749 | 8 | 7.5635 | -2.6938 | 0.9724 | 5.9624 | 4.638 | 8.2664 | -0.0278 | 0.7057 | -0.2419 | -0.6745 | 0.0962 | -0.1026 | 0.326 | 0.4271 | -0.1419 | 0.271 | -0.0719 | -0.001 | 0.2471 | -0.0248 | 0.0567 | 41.165 | 64.9163 | 2.6715 | 9 | 5.6335 | 1.8609 | 3.0544 | 6.8215 | 1.9851 | 4.5744 | 0.0185 | 0.7527 | -0.0705 | -0.6946 | 0.0113 | 0.4561 | 0.1961 | -0.2183 | 0.1652 | 0.1346 | -0.0461 | -0.0348 | 0.1981 | 0.0082 | 0.0972 | 41.1746 | 72.3159 | 3.6023 | 10 | 5.0365 | -1.3731 | 4.3699 | 1.5 | -2.6784 | 7.6439 | 0.0927 | -0.0212 | 0.0048 | -0.5683 | 0.1662 | 0.2611 | 0.2885 | 0.0618 | -0.2236 | 0.1245 | -0.0271 | -0.0267 | 0.1473 | 0.0271 | 0.1052 | 42.8799 | 79.2281 | 5.7097 | 11 | 4.4126 | -0.9046 | -0.4031 | 8.463 | 5.4199 | 4.4094 | -0.0507 | -0.2001 | 0.0326 | 0.4753 | 0.1899 | -0.076 | 0.0749 | 0.0813 | -0.1154 | 0.0783 | 0.0228 | 0.0032 | 0.1332 | 0.0261 | 0.071 | 42.9104 | 72.9169 | 14.246 | 12 | 2.7263 | -0.5288 | 1.4141 | 4.3363 | 2.801 | 2.969 | -0.1094 | -0.3434 | -0.1905 | 0.6209 | 0.2768 | -0.4938 | 0.1314 | 0.217 | -0.1532 | 0.1675 | -0.0034 | -0.0703 | 0.1558 | 0.0276 | 0.1581 | 44.5127 | 64.5621 | 14.0874 | 13 | 3.0565 | -1.7459 | -1.531 | 1.3291 | -0.5497 | 6.9165 | -0.1132 | 0.2895 | -0.2631 | -0.1094 | -0.0684 | -0.9674 | -0.1418 | 0.8913 | 0.0178 | 0.1044 | -0.0251 | 0.0348 | 0.2237 | -0.0328 | 0.3679 | 45.5529 | 54.699 | 10.7253 | 14 | 0.0812 | -0.4175 | 0.7598 | 2.1509 | -3.9156 | 7.1299 | 0.0495 | 0.4693 | -1.6264 | -0.3858 | 0.3247 | -0.8219 | 1.2871 | 0.7451 | -0.2865 | 0.4326 | -0.0017 | 0.0962 | 0.4248 | -0.2202 | 1.0249 | 44.8011 | 45.9179 | 7.9815 | 15 | 8.3087 | 0.3328 | 4.6785 | 2.2168 | 0.2995 | 3.4379 | 0.1195 | -0.3796 | -0.1608 | 0.9522 | 0.0882 | -0.0445 | -0.0898 | 0.204 | -0.1333 | 0.2248 | -0.0336 | 0.0049 | 0.1936 | 0.0144 | 0.1076 | 37.6252 | 50.1483 | 17.8766 | 16 | 2.2503 | -0.6082 | 0.9164 | 0.259 | 0.1552 | 2.0964 | 0.0634 | -0.5357 | -0.0369 | 0.4147 | -0.0024 | 0.0938 | -0.0218 | -0.4543 | 0.0494 | 0.3167 | 0.0133 | 0.0871 | 0.2291 | 0.039 | 0.0479 | 36.2293 | 56.489 | 17.5562 | 17 | 2.4142 | 0.3322 | -0.4109 | 2.1268 | 1.6295 | 3.0887 | 0.0771 | -0.2332 | 0.1543 | 0.4893 | 0.0782 | 0.5218 | 0.0987 | -0.5851 | -0.2349 | 0.2445 | 0.0237 | 0.2024 | 0.2234 | 0.0954 | 0.2146 | 33.8196 | 62.7486 | 15.5354 | 18 | 2.5533 | 0.0421 | -0.8335 | 0.3731 | -0.3431 | 2.4854 | -0.0385 | -0.2763 | -0.2073 | 0.1274 | 0.0286 | 0.2654 | 0.1019 | -0.2866 | 0.0664 | 0.1693 | 0.0291 | 0.1751 | 0.2444 | 0.1298 | 0.4921 | 32.6363 | 70.8132 | 16.5378 | 19 | 0.2543 | -0.6121 | -0.8741 | 2.6136 | 3.6908 | 5.2136 | -0.3406 | -0.4726 | -0.8943 | 0.2651 | -0.0493 | 1.1173 | 0.371 | -0.4762 | 0.3098 | 0.2441 | 0.0318 | 0.0929 | 0.257 | 0.0973 | 0.7104 | 30.5736 | 78.3978 | 13.9465 |
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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 0:5)2 | X-RAY DIFFRACTION | 2 | (chain A and resid 6:10)3 | X-RAY DIFFRACTION | 3 | (chain A and resid 11:15)4 | X-RAY DIFFRACTION | 4 | (chain A and resid 16:20)5 | X-RAY DIFFRACTION | 5 | (chain A and resid 21:26)6 | X-RAY DIFFRACTION | 6 | (chain B and resid 0:5)7 | X-RAY DIFFRACTION | 7 | (chain B and resid 6:10)8 | X-RAY DIFFRACTION | 8 | (chain B and resid 11:15)9 | X-RAY DIFFRACTION | 9 | (chain B and resid 16:20)10 | X-RAY DIFFRACTION | 10 | (chain B and resid 21:26)11 | X-RAY DIFFRACTION | 11 | (chain C and resid 0:7)12 | X-RAY DIFFRACTION | 12 | (chain C and resid 8:12)13 | X-RAY DIFFRACTION | 13 | (chain C and resid 13:20)14 | X-RAY DIFFRACTION | 14 | (chain C and resid 21:26)15 | X-RAY DIFFRACTION | 15 | (chain D and resid 0:5)16 | X-RAY DIFFRACTION | 16 | (chain D and resid 6:9)17 | X-RAY DIFFRACTION | 17 | (chain D and resid 10:14)18 | X-RAY DIFFRACTION | 18 | (chain D and | | | | | | | | | | | | | | | | | |
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