ソフトウェア | 名称 | バージョン | 分類 |
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XSCALE | | データスケーリング | PHASER | 2.8.1位相決定 | PHENIX | 1.13-2998 | 精密化 | PDB_EXTRACT | 3.27 | データ抽出 | XDS | | データ削減 | |
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精密化 | 構造決定の手法: 分子置換 開始モデル: 6CE2 解像度: 1.758→32.483 Å / SU ML: 0.25 / 交差検証法: FREE R-VALUE / σ(F): 1.34 / 位相誤差: 26.77 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2256 | 3940 | 4.08 % |
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Rwork | 0.1936 | 92550 | - |
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obs | 0.1948 | 96490 | 98.48 % |
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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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原子変位パラメータ | Biso max: 111.4 Å2 / Biso mean: 45.3403 Å2 / Biso min: 20.83 Å2 |
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精密化ステップ | サイクル: final / 解像度: 1.758→32.483 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 3735 | 0 | 136 | 447 | 4318 |
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Biso mean | - | - | 40.21 | 45.7 | - |
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残基数 | - | - | - | - | 488 |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | % reflection obs (%) |
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1.758-1.779 | 0.377 | 136 | 0.3845 | 3224 | 94 | 1.779-1.8015 | 0.3799 | 138 | 0.3628 | 3242 | 98 | 1.8015-1.8252 | 0.3446 | 140 | 0.3373 | 3363 | 98 | 1.8252-1.8502 | 0.3427 | 140 | 0.3289 | 3245 | 98 | 1.8502-1.8767 | 0.3156 | 141 | 0.2975 | 3350 | 98 | 1.8767-1.9047 | 0.3217 | 140 | 0.3083 | 3240 | 98 | 1.9047-1.9344 | 0.3398 | 142 | 0.2841 | 3291 | 98 | 1.9344-1.9661 | 0.3116 | 143 | 0.2761 | 3339 | 99 | 1.9661-2 | 0.2902 | 139 | 0.2667 | 3306 | 98 | 2-2.0364 | 0.269 | 141 | 0.2701 | 3319 | 99 | 2.0364-2.0756 | 0.3217 | 140 | 0.259 | 3269 | 98 | 2.0756-2.1179 | 0.3088 | 142 | 0.2481 | 3300 | 99 | 2.1179-2.164 | 0.3169 | 144 | 0.2405 | 3347 | 99 | 2.164-2.2143 | 0.2573 | 137 | 0.2216 | 3283 | 99 | 2.2143-2.2696 | 0.2924 | 143 | 0.2219 | 3380 | 99 | 2.2696-2.331 | 0.2349 | 140 | 0.2136 | 3325 | 99 | 2.331-2.3996 | 0.2146 | 144 | 0.2012 | 3313 | 100 | 2.3996-2.477 | 0.2362 | 137 | 0.201 | 3360 | 100 | 2.477-2.5655 | 0.2224 | 143 | 0.2038 | 3342 | 100 | 2.5655-2.6682 | 0.2475 | 142 | 0.2065 | 3327 | 99 | 2.6682-2.7895 | 0.2286 | 143 | 0.1948 | 3340 | 99 | 2.7895-2.9365 | 0.2089 | 141 | 0.1965 | 3284 | 98 | 2.9365-3.1203 | 0.2429 | 143 | 0.1959 | 3308 | 99 | 3.1203-3.361 | 0.1928 | 142 | 0.1806 | 3331 | 99 | 3.361-3.6988 | 0.2328 | 137 | 0.161 | 3181 | 95 | 3.6988-4.2331 | 0.1654 | 145 | 0.144 | 3322 | 99 | 4.2331-5.3294 | 0.1624 | 144 | 0.1414 | 3345 | 100 | 5.3294-32.483 | 0.1885 | 133 | 0.1617 | 3274 | 97 |
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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 | 9.0861 | -1.9102 | 1.16 | 5.2576 | -1.8644 | 2.1787 | 0.1954 | 0.192 | 0.4992 | -0.0095 | -0.1205 | -0.6064 | 0.0411 | 0.2162 | 0.0425 | 0.272 | -0.0356 | 0.0129 | 0.3022 | -0.0523 | 0.3474 | -0.0556 | 17.3998 | 65.4688 | 2 | 4.3801 | -1.564 | 0.3153 | 3.7538 | -0.5976 | 4.756 | -0.0141 | -0.177 | -0.5521 | 0.0128 | 0.0641 | 0.1723 | 0.1762 | -0.0082 | -0.0834 | 0.1739 | 0.0152 | -0.0374 | 0.2188 | -0.008 | 0.3746 | -0.7838 | 4.3384 | 72.6093 | 3 | 6.3725 | 0.3731 | -1.0828 | 2.7193 | 0.8459 | 7.5079 | -0.1631 | 0.8109 | -0.9317 | -1.0093 | 0.0875 | -0.3535 | 0.0172 | 0.2632 | -0.0698 | 0.5257 | 0.062 | -0.119 | 0.4507 | -0.1987 | 0.5271 | -7.6699 | 5.8147 | 56.4701 | 4 | 2.2238 | -1.3197 | -0.298 | 3.271 | -0.1363 | 1.2853 | 0.0203 | 0.0626 | -0.0644 | -0.1335 | 0.0021 | 0.276 | -0.1207 | 0.0316 | -0.0832 | 0.2585 | -0.0042 | -0.0699 | 0.2633 | -0.0478 | 0.3815 | -7.9653 | 15.0582 | 68.1492 | 5 | 4.7497 | 6.4006 | -1.1881 | 2.0996 | -1.3023 | 3.3687 | -0.2429 | -0.0893 | 0.3611 | -0.5734 | 0.0807 | 0.0277 | -0.1495 | 0.2748 | 0.216 | 0.3801 | 0.0535 | 0.0518 | 0.4466 | 0.0619 | 0.8052 | 6.8272 | 0.7932 | 75.0584 | 6 | 4.8045 | 1.1599 | 1.583 | 8.5531 | 1.6532 | 8.6915 | -0.1703 | 0.5616 | -0.3304 | -0.0247 | -0.0634 | 0.1174 | 0.532 | 0.4712 | 0.2058 | 0.2781 | -0.0442 | 0.0542 | 0.2998 | -0.0418 | 0.2192 | -0.9995 | 35.6128 | 64.6471 | 7 | 2.8784 | -0.6023 | 0.987 | 4.32 | -2.2727 | 2.544 | -0.0237 | 0.3008 | 0.1069 | 0.4999 | -0.0427 | 0.8835 | -0.2289 | 0.0543 | 0.0257 | 0.2399 | -0.0584 | 0.106 | 0.2735 | -0.0499 | 0.3834 | -8.7431 | 46.0398 | 59.4502 | 8 | 6.5752 | -0.7671 | -0.0403 | 5.1342 | -1.0905 | 5.8586 | 0.5353 | -0.127 | 0.3452 | 0.3716 | -0.5755 | -0.1596 | -0.5289 | 0.3203 | 0.0186 | 0.4922 | -0.1811 | -0.013 | 0.4019 | -0.0015 | 0.2973 | 5.3849 | 47.2904 | 69.6643 | 9 | 1.9252 | -0.9571 | -0.4455 | 5.4521 | -1.7042 | 0.9254 | 0.4619 | -0.2218 | 0.039 | 1.2616 | -0.1842 | -0.0397 | -0.3674 | 0.5291 | -0.2178 | 0.4725 | -0.1445 | 0.0343 | 0.4181 | -0.0032 | 0.2433 | -0.9987 | 33.6753 | 75.7322 | 10 | 4.2567 | -0.0993 | 1.587 | 3.6879 | -0.4351 | 3.8374 | 0.1875 | 0.1089 | -0.1433 | 0.6309 | -0.0663 | 0.7956 | -0.1073 | 0.0249 | -0.028 | 0.4373 | -0.0671 | 0.1879 | 0.2284 | -0.0441 | 0.4298 | -9.1503 | 40.1744 | 64.7695 | 11 | 3.8114 | -5.2355 | 1.0375 | 7.842 | -1.7687 | 0.4471 | -0.0633 | 0.9421 | 0.4079 | -0.7855 | -0.1943 | 0.4456 | 0.0373 | 0.059 | 0.2029 | 0.5821 | -0.0254 | -0.1254 | 0.6654 | -0.1981 | 0.5356 | -11.0531 | 46.6805 | 46.9431 | 12 | 8.4077 | -5.8603 | 1.0423 | 7.5032 | -0.5682 | 3.2525 | -0.2274 | -0.5366 | -0.2726 | 1.0195 | 0.4766 | 0.8497 | 0.4315 | -1.0449 | -0.2462 | 0.4023 | -0.0349 | 0.1209 | 0.3456 | 0.0045 | 0.4887 | -14.2109 | 57.2145 | 59.1335 | 13 | 1.1039 | 0.3658 | -0.4357 | 5.1058 | -0.1609 | 6.686 | -0.0274 | 0.0919 | -0.1287 | -0.0388 | 0.0727 | -0.6334 | 0.6851 | 0.3179 | -0.1162 | 0.503 | -0.0814 | -0.0667 | 0.4049 | 0.0093 | 0.4055 | 17.6119 | 53.3813 | 92.6252 | 14 | 3.641 | 1.3757 | 1.008 | 6.8133 | 0.05 | 7.2587 | -0.0088 | 0.1082 | 0.4078 | 0.3994 | 0.5261 | 0.3028 | -0.5393 | -0.3096 | -0.4391 | 0.5572 | -0.0698 | -0.0175 | 0.3803 | 0.1016 | 0.3255 | 11.0002 | 64.1453 | 92.7604 | 15 | 4.1472 | 1.382 | 0.161 | 4.5387 | -1.0073 | 3.6414 | 0.2222 | -0.7289 | 0.0843 | 0.8076 | -0.4078 | -0.337 | -0.0926 | 0.325 | 0.1476 | 0.8221 | -0.1214 | -0.1814 | 0.4876 | 0.0453 | 0.3521 | 17.0326 | 53.5761 | 106.1495 | 16 | 4.8001 | 2.4765 | 1.7044 | 3.0925 | 3.8439 | 5.4725 | -0.161 | -0.7789 | 0.3062 | 0.9196 | -0.7112 | -0.3834 | 0.1701 | 0.2714 | 0.2679 | 1.0716 | -0.15 | -0.2157 | 0.4596 | 0.0617 | 0.3122 | 13.5366 | 52.9777 | 111.3003 | 17 | 2.3987 | 1.0425 | 0.078 | 2.9936 | 0.2594 | 6.0262 | 0.0302 | -0.121 | -0.0912 | 0.1532 | 0.2556 | -0.097 | 0.0412 | -0.7485 | -0.2252 | 0.6156 | -0.1213 | -0.0758 | 0.3586 | 0.0817 | 0.3045 | 10.4657 | 54.7465 | 95.4566 | 18 | 6.1678 | -0.7388 | 2.6958 | 5.8238 | -1.2667 | 5.803 | -0.2957 | 2.0454 | -0.6689 | -0.6537 | -1.199 | -0.4714 | -0.3032 | 0.6808 | 1.3222 | 0.9028 | -0.1267 | 0.1174 | 1.1339 | -0.0667 | 0.5742 | 18.1474 | 62.7875 | 78.5747 | 19 | 9.2019 | -3.3504 | -5.3599 | 6.4484 | 3.5389 | 3.5978 | -0.563 | 0.7467 | 0.1331 | 0.4992 | 0.3794 | 0.8979 | 0.2335 | -1.2881 | -0.1248 | 0.7279 | -0.0498 | 0.0084 | 0.4825 | 0.1572 | 0.4314 | 10.3313 | 72.7513 | 88.8707 | 20 | 4.0213 | 0.3328 | -0.7573 | 1.9265 | -0.3351 | 1.0387 | -0.9052 | 0.9386 | -0.4807 | -0.5217 | 0.4495 | -0.1244 | -0.4415 | 0.155 | 0.3147 | 1.0089 | -0.4098 | 0.0884 | 0.5725 | -0.1061 | 0.3573 | 17.0537 | 32.4863 | 95.8452 | 21 | 1.7729 | -1.8619 | 1.4576 | 2.7063 | -0.3589 | 4.4947 | -0.1415 | 0.139 | -0.165 | -0.5037 | 0.4463 | -0.176 | 0.2268 | 0.2443 | -0.3538 | 0.5501 | -0.0992 | -0.0046 | 0.3628 | -0.0821 | 0.2998 | 16.1119 | 22.04 | 104.8329 | 22 | 2.542 | -1.0232 | 1.1786 | 2.0782 | -0.6783 | 0.6408 | -0.0356 | 0.6995 | -0.5669 | -1.4953 | 0.2705 | 0.2347 | -0.2072 | 0.5484 | -0.2909 | 1.31 | -0.3185 | 0.0165 | 0.6572 | -0.0371 | 0.3825 | 13.1436 | 28.2268 | 88.2675 | 23 | 1.8707 | -0.9043 | -0.6089 | 2.4034 | 1.4696 | 4.4268 | -0.0144 | 0.2172 | -0.0927 | -0.6147 | 0.284 | -0.0799 | -0.1696 | -0.1847 | -0.1494 | 0.7499 | -0.1667 | -0.0545 | 0.3499 | 0.009 | 0.2591 | 11.3406 | 27.5043 | 101.3295 | 24 | 1.4083 | 1.9452 | -1.8384 | 7.9711 | 0.0488 | 4.0616 | -0.0626 | -0.8483 | 0.0768 | 0.0741 | -0.0545 | -0.9786 | -0.0203 | 0.0299 | 0.0746 | 0.5814 | 0.0614 | -0.202 | 0.4827 | -0.1274 | 0.5265 | 19.7748 | 16.636 | 111.9051 |
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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 1 through 21 )A1 - 21 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 22 through 53 )A22 - 53 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 54 through 65 )A54 - 65 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 66 through 107 )A66 - 107 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 108 through 122 )A108 - 122 | 6 | X-RAY DIFFRACTION | 6 | chain 'B' and (resid 1 through 13 )B1 - 13 | 7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 14 through 53 )B14 - 53 | 8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 54 through 65 )B54 - 65 | 9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 66 through 79 )B66 - 79 | 10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 80 through 107 )B80 - 107 | 11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 108 through 115 )B108 - 115 | 12 | X-RAY DIFFRACTION | 12 | chain 'B' and (resid 116 through 122 )B116 - 122 | 13 | X-RAY DIFFRACTION | 13 | chain 'C' and (resid 1 through 31 )C | | | | | | | | | | | | | | | | | | | | | | | | | |
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