ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (1.17.1_3660: ???)精密化 | PHASER | | 位相決定 | autoPROC | | データ削減 | autoPROC | | データスケーリング | |
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精密化 | 構造決定の手法: 分子置換 / 解像度: 2.1→70.75 Å / SU ML: 0.26 / 交差検証法: FREE R-VALUE / σ(F): 1.36 / 位相誤差: 24.22 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2291 | 1998 | 6.24 % |
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Rwork | 0.1935 | - | - |
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obs | 0.1957 | 32006 | 98.13 % |
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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: 2.1→70.75 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 4213 | 0 | 94 | 262 | 4569 |
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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 | 4421 | X-RAY DIFFRACTION | f_angle_d0.65 | 6031 | X-RAY DIFFRACTION | f_dihedral_angle_d13.545 | 1581 | X-RAY DIFFRACTION | f_chiral_restr0.042 | 623 | X-RAY DIFFRACTION | f_plane_restr0.007 | 802 | | | | | |
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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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2.1-2.15 | 0.2975 | 134 | 0.2765 | 2005 | X-RAY DIFFRACTION | 94 | 2.15-2.21 | 0.2831 | 140 | 0.243 | 2097 | X-RAY DIFFRACTION | 98 | 2.21-2.28 | 0.2777 | 141 | 0.2348 | 2129 | X-RAY DIFFRACTION | 99 | 2.28-2.35 | 0.2711 | 142 | 0.2312 | 2121 | X-RAY DIFFRACTION | 99 | 2.35-2.43 | 0.2669 | 141 | 0.2123 | 2125 | X-RAY DIFFRACTION | 99 | 2.43-2.53 | 0.2823 | 141 | 0.2138 | 2135 | X-RAY DIFFRACTION | 99 | 2.53-2.65 | 0.2502 | 143 | 0.2283 | 2146 | X-RAY DIFFRACTION | 99 | 2.65-2.79 | 0.262 | 141 | 0.221 | 2138 | X-RAY DIFFRACTION | 98 | 2.79-2.96 | 0.2553 | 144 | 0.219 | 2140 | X-RAY DIFFRACTION | 99 | 2.96-3.19 | 0.2557 | 141 | 0.2025 | 2128 | X-RAY DIFFRACTION | 98 | 3.19-3.51 | 0.2268 | 145 | 0.1839 | 2173 | X-RAY DIFFRACTION | 99 | 3.51-4.02 | 0.1942 | 144 | 0.163 | 2153 | X-RAY DIFFRACTION | 98 | 4.02-5.06 | 0.17 | 147 | 0.1484 | 2214 | X-RAY DIFFRACTION | 99 | 5.06-70.75 | 0.2197 | 154 | 0.1935 | 2304 | 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 | 3.1433 | 2.4859 | 2.8584 | 4.5787 | 4.2916 | 4.1744 | -0.1336 | -0.8024 | -0.2889 | 0.6237 | -0.065 | 1.1384 | 0.581 | -0.2271 | 0.2062 | 0.3862 | -0.0717 | 0.0373 | 0.4679 | -0.0465 | 0.3481 | 27.8845 | 39.141 | 99.2098 | 2 | 2.2235 | 0.5427 | 0.7235 | 2.5589 | 2.0795 | 1.6307 | 0.1841 | -0.2407 | -0.2654 | 0.4253 | -0.2935 | -0.0283 | 0.4925 | -0.0777 | 0.1076 | 0.3058 | -0.021 | 0.0217 | 0.3669 | 0.0056 | 0.4276 | 26.6078 | 32.4386 | 88.9667 | 3 | 2.2336 | -1.1455 | -1.45 | 5.3745 | 5.4047 | 5.6562 | -0.816 | 0.4347 | 0.3579 | -1.1488 | 0.3041 | 1.5896 | -0.5027 | 0.3537 | 0.5496 | 0.5567 | 0.0169 | -0.078 | 0.4625 | 0.0009 | 0.6024 | 21.9696 | 52.25 | 74.6422 | 4 | 3.9902 | 0.3973 | 0.866 | 1.1021 | 0.2369 | 2.0509 | 0.0966 | -0.442 | 0.2092 | 0.2658 | -0.2282 | 0.5659 | -0.1656 | -0.2937 | 0.0164 | 0.2619 | 0.0538 | 0.0652 | 0.2886 | -0.1192 | 0.4336 | 20.864 | 44.8399 | 88.2867 | 5 | 6.1294 | 1.747 | 2.8277 | 3.4465 | 3.5996 | 5.0861 | -0.0516 | 0.5011 | -0.0629 | -0.041 | 0.3047 | -0.7023 | -0.6138 | 0.687 | -0.2421 | 0.3972 | 0.014 | 0.0268 | 0.2186 | 0.0175 | 0.4242 | 31.6774 | 56.0246 | 83.7484 | 6 | 4.0411 | -3.4909 | -0.7629 | 3.0233 | 0.3956 | 0.5059 | 0.2401 | 0.2435 | 0.27 | -0.1058 | -0.2089 | -0.204 | -0.1505 | 0.0746 | -0.0412 | 0.3001 | -0.0206 | -0.0022 | 0.2711 | -0.01 | 0.3188 | 42.3511 | 42.4306 | 81.1242 | 7 | 6.1302 | 3.0448 | 0.6908 | 5.1087 | -0.4778 | 1.4844 | -0.0879 | 0.1947 | -0.5018 | -0.1217 | -0.0343 | 0.0109 | 0.1686 | -0.4909 | 0.1233 | 0.3112 | -0.0194 | 0.093 | 0.4417 | -0.0844 | 0.5048 | 20.2984 | 32.1874 | 86.0469 | 8 | 2.344 | -1.0177 | 0.5355 | 5.9255 | -0.8555 | 3.4893 | 0.0113 | 0.5534 | -0.2504 | -0.0602 | -0.1475 | 0.4362 | -0.0081 | -0.1867 | 0.1022 | 0.2263 | -0.0149 | -0.0196 | 0.3761 | -0.0172 | 0.4246 | 22.8195 | 37.7185 | 78.6836 | 9 | 0.6546 | -1.7437 | 0.5295 | 9.255 | 3.9396 | 6.8458 | 0.6169 | -1.2995 | 0.9174 | 0.6481 | 0.6126 | -2.2216 | -0.2819 | 0.4594 | -1.1568 | 0.8296 | -0.1049 | -0.0199 | 1.0533 | 0.2496 | 1.4265 | 38.9175 | 20.4789 | 93.1015 | 10 | 3.8992 | -4.2604 | -5.1814 | 4.7642 | 5.5934 | 6.8876 | -0.6499 | -0.0488 | -0.7217 | 1.5878 | 0.5724 | 0.311 | 2.8945 | 0.8373 | -0.1696 | 0.6788 | 0.1067 | 0.0328 | 0.6791 | -0.0781 | 0.4167 | 39.2685 | 31.8384 | 104.4058 | 11 | 8.6611 | -5.9338 | -0.6608 | 5.5085 | -2.2737 | 6.5105 | -0.3766 | -0.2476 | 0.6887 | 0.7934 | 0.122 | -1.1575 | -0.3672 | 0.1951 | 0.2166 | 0.3654 | -0.0675 | -0.0272 | 0.4061 | -0.099 | 0.3121 | 36.5191 | 43.0483 | 102.3093 | 12 | 5.5398 | -2.5166 | -2.4845 | 4.0103 | 4.0966 | 5.0478 | -0.1587 | -0.0502 | -0.2368 | 0.0461 | 0.2366 | 0.1357 | 0.0098 | 0.5685 | -0.0715 | 0.2351 | -0.0049 | -0.0003 | 0.2715 | 0.0374 | 0.1925 | 37.5027 | 34.6976 | 86.2678 | 13 | 8.0111 | -1.5684 | 3.041 | 9.7512 | 0.567 | 8.4513 | 0.5425 | 0.0789 | -0.9065 | 0.5346 | -0.5902 | 0.0214 | 1.3916 | 0.1947 | 0.095 | 0.4737 | -0.0906 | 0.0509 | 0.5539 | -0.0526 | 0.6559 | 49.1383 | 15.5066 | 85.3804 | 14 | 6.5832 | -2.1116 | 0.8441 | 8.5044 | -1.4743 | 5.3013 | 0.7706 | -3.3258 | 0.5298 | 2.4328 | -1.4797 | -0.8272 | 1.8612 | -0.3349 | 0.7035 | 0.9738 | -0.3499 | 0.0207 | 1.2671 | -0.0128 | 0.6735 | 49.7831 | 16.3725 | 97.8238 | 15 | 6.464 | -2.9832 | -3.0484 | 4.0203 | 5.8572 | 8.9718 | -0.2594 | -0.7042 | -0.4255 | 1.0502 | 0.3169 | -0.4429 | 0.4919 | -0.084 | -0.1272 | 0.3353 | -0.004 | -0.0249 | 0.4413 | 0.0743 | 0.4913 | 54.5218 | 25.8307 | 92.1531 | 16 | 4.0851 | 2.4655 | 3.2437 | 8.4157 | 0.4248 | 3.271 | 0.4139 | -1.9879 | -1.2745 | 1.2399 | -0.4239 | -0.8709 | -0.1516 | -0.4099 | -0.0767 | 0.5403 | 0.0176 | -0.1067 | 0.7243 | -0.0459 | 0.5017 | 52.3359 | 35.7565 | 98.9471 | 17 | 2.4803 | 0.0879 | -1.479 | 3.5174 | 1.5462 | 4.9686 | 0.077 | -0.3634 | -0.2409 | 0.3523 | -0.0705 | -0.138 | 0.3165 | 0.0542 | -0.0631 | 0.2155 | 0.062 | -0.0219 | 0.2305 | 0.0225 | 0.2627 | 37.5274 | 29.59 | 88.452 | 18 | 4.0677 | -0.7667 | -1.4278 | 2.075 | 0.8379 | 1.6534 | 0.0979 | -0.2208 | 0.0134 | 0.1301 | -0.1432 | -0.1973 | -0.1154 | 0.2512 | 0.0153 | 0.2856 | -0.0451 | -0.0102 | 0.3646 | -0.0039 | 0.2868 | 48.3725 | 35.8223 | 88.4017 | 19 | 2.8383 | 1.7054 | -0.0125 | 1.9574 | -0.0213 | 3.2267 | 0.1176 | -0.044 | 0.2635 | 0.2253 | -0.1801 | 0.2174 | -0.2519 | -0.1732 | -0.0842 | 0.2153 | -0.0153 | 0.0227 | 0.2048 | 0.0164 | 0.2321 | 33.5125 | 39.5075 | 88.6513 | 20 | 4.8105 | -1.1364 | 1.2354 | 4.1901 | 3.6891 | 4.3167 | 0.5197 | 0.1919 | 0.4505 | 1.0591 | 0.755 | -0.1567 | -2.3427 | -0.494 | -0.3098 | 0.7117 | 0.1061 | 0.2817 | 0.4453 | -0.0823 | 0.5387 | 25.669 | 56.1809 | 91.201 | 21 | 3.0191 | -0.1501 | -0.0041 | 2.1119 | -1.154 | 0.6101 | -0.103 | 0.3565 | 0.1489 | -0.2923 | 0.1678 | -0.0322 | -0.0662 | -0.1716 | -0.0452 | 0.3569 | -0.0254 | -0.0131 | 0.3671 | -0.0012 | 0.2882 | 45.7886 | 35.3381 | 53.9399 | 22 | 9.3476 | -2.7944 | -6.4361 | 9.4984 | 3.2565 | 4.9402 | -0.5202 | -0.8713 | -0.2014 | 0.5314 | 0.3205 | -0.1941 | 0.1917 | 0.1631 | 0.2663 | 0.3467 | 0.0677 | -0.0411 | 0.4508 | 0.024 | 0.3019 | 56.888 | 23.3766 | 71.7473 | 23 | 1.4423 | -1.4281 | 2.0651 | 4.4803 | -2.7258 | 4.7978 | 0.1376 | 0.3781 | 0.0497 | -0.8884 | -0.5436 | -0.5091 | 0.8951 | 0.3469 | 0.5833 | 0.2949 | 0.0362 | 0.0749 | 0.3928 | 0.0314 | 0.306 | 56.1253 | 26.1729 | 56.2448 | 24 | 7.9489 | 1.5069 | 4.2753 | 2.4478 | -0.5738 | 3.4509 | 0.1745 | 0.2289 | 0.0114 | 0.1427 | -0.1744 | 0.1337 | 1.0048 | 0.4648 | 0.0311 | 0.2054 | 0.0444 | 0.0305 | 0.1612 | 0.016 | 0.2124 | 53.5083 | 34.2485 | 63.4313 | 25 | 6.4863 | 0.7904 | 2.9329 | 0.1517 | -0.2 | 7.5258 | -0.3054 | -0.3795 | 0.468 | 0.1038 | -0.4925 | -2.0133 | -1.1272 | 0.1908 | 0.4244 | 0.3142 | -0.0545 | -0.0199 | 0.4585 | 0.1643 | 0.5884 | 62.2865 | 38.6334 | 69.8551 | 26 | 1.3372 | -0.7562 | -0.2538 | 1.495 | -0.2367 | 0.454 | -0.0428 | -0.0103 | 0.145 | 0.0254 | 0.0788 | 0.0363 | -0.098 | -0.0162 | -0.0687 | 0.2517 | -0.0194 | -0.0234 | 0.2699 | 0.0065 | 0.2208 | 43.8859 | 39.4349 | 64.643 | 27 | 6.1925 | -4.4474 | 3.5306 | 4.8784 | -4.7191 | 4.9447 | 0.1921 | 2.0059 | -0.1325 | -1.248 | 0.0624 | -0.0868 | 0.6361 | -0.0524 | -0.3708 | 0.4145 | -0.0867 | 0.0574 | 0.4733 | -0.027 | 0.3372 | 42.7242 | 22.3023 | 53.6688 | 28 | 5.6582 | -1.2134 | 6.6883 | 1.4538 | -2.9076 | 9.6643 | 0.4256 | -0.0606 | -1.4653 | -0.6961 | -0.1331 | 0.1641 | 1.4999 | -0.6096 | 0.1389 | 0.3768 | -0.0007 | 0.0299 | 0.2131 | -0.0187 | 0.2786 | 49.1202 | 21.0431 | 61.9746 | 29 | 4.271 | -0.2481 | 0.6539 | 1.0259 | 1.1574 | 2.3185 | 0.3928 | 0.6203 | -0.7281 | -0.2369 | -0.2144 | 0.4539 | -0.0407 | 0.0244 | -0.1696 | 0.2819 | 0.0468 | -0.0092 | 0.4048 | 0.0088 | 0.3181 | 40.5236 | 31.0142 | 60.5861 | 30 | 2.3326 | -1.3578 | 2.4769 | 7.4359 | -1.8429 | 9.4752 | -0.231 | 0.6271 | 1.1217 | -0.6461 | 0.0222 | -0.2967 | -0.8398 | -0.3417 | 0.2289 | 0.4584 | -0.0132 | 0.0145 | 0.3402 | 0.0576 | 0.364 | 48.7736 | 51.2445 | 49.0357 | 31 | 3.5687 | -2.4131 | 0.961 | 3.6645 | 0.2634 | 3.9416 | 0.4722 | -0.4216 | 0.8605 | 0.2425 | -0.2142 | 0.8171 | -0.4078 | -0.5806 | 0.1122 | 0.2142 | 0.0577 | 0.0378 | 0.1886 | 0.0327 | 0.3244 | 35.9378 | 43.5424 | 61.6897 | 32 | 2.2559 | 2.4082 | -0.2675 | 2.0042 | -7.0123 | 6.0652 | -0.1272 | 0.2407 | -0.8374 | 0.4988 | 1.6107 | 3.5134 | -0.3078 | -2.3085 | -1.0736 | 0.5059 | -0.0273 | 0.0922 | 0.7923 | 0.2427 | 1.2825 | 17.2287 | 52.9615 | 59.5038 | 33 | 3.9245 | -0.2867 | 5.39 | 9.4495 | 0.222 | 7.4927 | -0.341 | 0.3929 | 1.0756 | -0.9034 | 0.0565 | 1.1941 | -0.2617 | -0.3977 | 0.2482 | 0.7233 | 0.0597 | -0.0259 | 0.6727 | 0.1395 | 0.6575 | 25.806 | 56.8642 | 55.9155 | 34 | 3.8115 | 0.549 | -3.0868 | 8.7627 | 0.6788 | 3.7156 | 0.1368 | 0.9362 | 1.1619 | -0.7487 | 0.1351 | -0.0906 | -0.392 | -0.5786 | -0.2441 | 0.5909 | 0.0443 | 0.0145 | 0.565 | 0.0782 | 0.5622 | 34.1699 | 60.7963 | 58.6907 | 35 | 5.3628 | -0.7194 | 4.4043 | 5.408 | 0.5939 | 7.1062 | 0.7532 | 0.3471 | 0.8966 | 0.2395 | -0.3011 | -0.2657 | -0.6716 | 0.1481 | 0.0065 | 0.449 | -0.0824 | 0.1485 | 0.3404 | 0.0688 | 0.5339 | 45.3597 | 53.9867 | 55.663 | 36 | 7.3692 | 2.2295 | -1.1283 | 3.9925 | 0.4877 | 1.6182 | -0.0292 | -0.1202 | -0.1589 | -0.1621 | 0.1094 | 0.2976 | 0.0753 | -0.3283 | -0.069 | 0.2282 | -0.0185 | -0.0217 | 0.2786 | 0.0661 | 0.2738 | 34.7574 | 38.5006 | 59.3958 | 37 | 9.1132 | -3.8686 | -4.164 | 7.8372 | 1.4795 | 5.2481 | -0.1487 | 0.0273 | 0.5174 | -0.1058 | 0.2809 | -0.1791 | -0.5531 | 0.4822 | -0.1577 | 0.3899 | -0.0742 | 0.0014 | 0.3339 | -0.025 | 0.34 | 46.0398 | 52.6553 | 63.9313 | 38 | 4.9448 | -0.9895 | 1.48 | 6.7025 | -0.1658 | 5.8313 | -0.1078 | 0.1151 | 0.0198 | 0.1059 | 0.3656 | 0.2648 | -0.6065 | 0.2633 | -0.2203 | 0.4882 | 0.0533 | 0.0244 | 0.4181 | -0.0303 | 0.3949 | 34.4458 | 56.4027 | 68.3611 | 39 | 6.0886 | -1.6592 | -1.3196 | 3.689 | -0.0646 | 2.8438 | 0.2508 | -0.0764 | 0.0799 | -0.1373 | -0.1418 | -0.2128 | -0.3064 | 0.2907 | -0.0971 | 0.3538 | -0.0265 | -0.0084 | 0.233 | 0.0232 | 0.2491 | 47.5135 | 40.0768 | 60.6271 | 40 | 6.4366 | 4.6327 | -3.9536 | 9.448 | -2.2112 | 3.2498 | 0.3222 | -0.6219 | 0.9902 | 0.7273 | -0.6297 | -1.5048 | -0.3066 | 0.5854 | 0.3635 | 0.2142 | 0.0388 | 0.0445 | 0.4582 | 0.1084 | 0.6017 | 64.8466 | 34.8751 | 62.9598 |
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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 3:7)2 | X-RAY DIFFRACTION | 2 | (chain A and resid 8:22)3 | X-RAY DIFFRACTION | 3 | (chain A and resid 23:28)4 | X-RAY DIFFRACTION | 4 | (chain A and resid 29:52)5 | X-RAY DIFFRACTION | 5 | (chain A and resid 53:60)6 | X-RAY DIFFRACTION | 6 | (chain A and resid 61:82)7 | X-RAY DIFFRACTION | 7 | (chain A and resid 83:102)8 | X-RAY DIFFRACTION | 8 | (chain A and resid 103:119)9 | X-RAY DIFFRACTION | 9 | (chain A and resid 120:134)10 | X-RAY DIFFRACTION | 10 | (chain A and resid 135:141)11 | X-RAY DIFFRACTION | 11 | (chain A and resid 142:150)12 | X-RAY DIFFRACTION | 12 | (chain A and resid 151:162)13 | X-RAY DIFFRACTION | 13 | (chain A and resid 163:182)14 | X-RAY DIFFRACTION | 14 | (chain A and resid 183:190)15 | X-RAY DIFFRACTION | 15 | (chain A and resid 191:202)16 | X-RAY DIFFRACTION | 16 | (chain A and resid 203:207)17 | X-RAY DIFFRACTION | 17 | (chain A and resid 208:228)18 | X-RAY DIFFRACTION | 18 | (chain A and | | | | | | | | | | | | | | | | | |
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