ソフトウェア | 名称 | バージョン | 分類 |
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HKL-2000 | | データ収集 | PHASER | | 位相決定 | PHENIX | (phenix.refine: 1.6_289)精密化 | HKL-2000 | | データ削減 | HKL-2000 | | 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 開始モデル: PDB ENTRY 1drk 解像度: 1.801→42.577 Å / SU ML: 0.21 / σ(F): 0.09 / σ(I): 0 / 位相誤差: 18.25 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 | Selection details |
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Rfree | 0.1949 | 2689 | 5.09 % | random |
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Rwork | 0.1492 | - | - | - |
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obs | 0.1514 | 52840 | 91.47 % | - |
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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 / Bsol: 40.818 Å2 / ksol: 0.314 e/Å3 |
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原子変位パラメータ | | Baniso -1 | Baniso -2 | Baniso -3 |
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1- | 0.4439 Å2 | 0 Å2 | -0 Å2 |
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2- | - | 0.4439 Å2 | 0 Å2 |
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3- | - | - | -0.8878 Å2 |
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精密化ステップ | サイクル: LAST / 解像度: 1.801→42.577 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 5024 | 0 | 24 | 659 | 5707 |
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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_d0.004 | 5157 | X-RAY DIFFRACTION | f_angle_d0.891 | 6994 | X-RAY DIFFRACTION | f_dihedral_angle_d13.744 | 1894 | X-RAY DIFFRACTION | f_chiral_restr0.064 | 803 | X-RAY DIFFRACTION | f_plane_restr0.004 | 905 | | | | | |
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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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1.8014-1.8657 | 0.231 | 234 | 0.1893 | 4526 | X-RAY DIFFRACTION | 83 | 1.8657-1.9404 | 0.2232 | 248 | 0.1756 | 4876 | X-RAY DIFFRACTION | 89 | 1.9404-2.0288 | 0.2285 | 270 | 0.165 | 4972 | X-RAY DIFFRACTION | 91 | 2.0288-2.1357 | 0.2253 | 276 | 0.1557 | 5128 | X-RAY DIFFRACTION | 94 | 2.1357-2.2695 | 0.2077 | 283 | 0.1517 | 5125 | X-RAY DIFFRACTION | 94 | 2.2695-2.4447 | 0.2037 | 283 | 0.1552 | 5116 | X-RAY DIFFRACTION | 94 | 2.4447-2.6907 | 0.2222 | 289 | 0.1586 | 5139 | X-RAY DIFFRACTION | 94 | 2.6907-3.08 | 0.2107 | 274 | 0.1621 | 5123 | X-RAY DIFFRACTION | 93 | 3.08-3.88 | 0.1694 | 263 | 0.1383 | 5102 | X-RAY DIFFRACTION | 93 | 3.88-42.5892 | 0.1645 | 269 | 0.1269 | 5044 | X-RAY DIFFRACTION | 90 |
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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 | 1.0226 | -0.3013 | 0.4212 | 1.6507 | 0.4651 | 2.2885 | -0.2244 | -0.1688 | -0.0644 | 0.2555 | 0.021 | -0.1451 | 0.1817 | 0.2157 | 0.0781 | 0.1232 | 0.0052 | -0.0257 | 0.192 | -0.0142 | 0.143 | -41.2948 | 50.7998 | 5.5979 | 2 | 2.0085 | -0.786 | -1.7268 | 0.958 | 1.0416 | 4.4144 | 0.1097 | -0.0564 | 0.4845 | 0.097 | 0.162 | -0.1973 | -0.4281 | 0.0034 | -0.2364 | 0.1686 | 0.0193 | -0.0039 | 0.1663 | -0.0203 | 0.1964 | -43.1275 | 57.5165 | 4.1971 | 3 | 1.0737 | 0.0164 | 0.6384 | 2.0169 | 0.1429 | 1.1933 | 0.0851 | -0.0859 | -0.1247 | 0.2046 | 0.0588 | -0.4097 | 0.2446 | 0.2184 | -0.1515 | 0.152 | 0.0334 | -0.0294 | 0.1953 | -0.0292 | 0.1764 | -37.6785 | 43.0893 | 6.5018 | 4 | 1.6556 | -0.0776 | -0.3132 | 1.7861 | -0.0202 | 0.1993 | -0.1132 | -0.1827 | -0.0266 | 0.3052 | 0.1918 | 0.0121 | 0.1976 | 0.1649 | -0.0722 | 0.1706 | 0.0561 | 0.003 | 0.1801 | 0.0105 | 0.1401 | -44.8942 | 44.179 | 9.7864 | 5 | 2.0815 | 1.0902 | -1.1867 | 2.2365 | -0.7574 | 4.4101 | -0.0252 | -0.2688 | -0.3485 | 0.2801 | 0.1455 | -0.0401 | 0.9975 | -0.1351 | -0.1073 | 0.2542 | -0.0329 | -0.0455 | 0.1965 | 0.0618 | 0.2096 | -48.9196 | 35.3275 | 9.7092 | 6 | 0.4981 | -0.2556 | 0.0877 | 2.055 | -0.855 | 1.2493 | -0.0504 | 0.0405 | 0.024 | 0.0744 | 0.2327 | 0.3348 | 0.1686 | -0.2992 | -0.1585 | 0.1077 | -0.0091 | 0.017 | 0.1806 | 0.0307 | 0.1624 | -51.7133 | 42.1432 | 4.5553 | 7 | 0.2399 | -0.1192 | -0.8634 | 0.8526 | 0.218 | 1.9329 | -0.0075 | 0.1169 | -0.0075 | -0.1589 | 0.1334 | 0.1676 | -0.0304 | -0.4615 | -0.1221 | 0.1256 | -0.0424 | -0.0294 | 0.2297 | 0.0368 | 0.1438 | -53.5045 | 50.5681 | -15.8713 | 8 | 2.6055 | -2.2001 | -0.5694 | 4.0483 | 1.7279 | 5.0815 | -0.1078 | 0.4907 | 0.4466 | -0.9249 | -0.5724 | 0.6245 | -1.1293 | -1.472 | 0.533 | 0.4534 | -0.0188 | -0.1711 | 0.5708 | 0.0036 | 0.2779 | -55.3781 | 51.1944 | -37.0903 | 9 | 0.3772 | 0.0092 | -0.5058 | 0.527 | -0.0717 | 1.1331 | -0.1086 | 0.1647 | -0.1231 | -0.1959 | 0.1476 | 0.0692 | 0.3044 | -0.436 | -0.0208 | 0.2177 | -0.1142 | -0.0133 | 0.2311 | 0.0046 | 0.1404 | -51.5229 | 41.6972 | -22.9201 | 10 | 4.9832 | 3.6254 | -3.6758 | 2.7186 | -2.6853 | 6.5113 | -0.8456 | 0.1379 | -0.1839 | -0.8297 | 0.6073 | -0.0543 | 1.2289 | 0.6121 | 0.0279 | 0.4376 | -0.1927 | 0.0072 | 0.2346 | -0.0165 | 0.2121 | -46.6442 | 34.6486 | -28.3172 | 11 | 0.9947 | 0.1783 | -0.9916 | 1.4266 | 0.5629 | 4.0832 | -0.0977 | 0.0423 | -0.127 | -0.185 | 0.0509 | -0.0993 | 0.6665 | 0.2911 | 0.0701 | 0.2757 | -0.0197 | 0.0367 | 0.1925 | -0.0399 | 0.1986 | -38.5704 | 37.7648 | -22.0213 | 12 | 1.0202 | 0.2821 | 0.4363 | 1.6589 | -0.3278 | 0.2839 | 0.0056 | 0.3302 | -0.0587 | -0.2985 | 0.0579 | -0.1312 | 0.1308 | 0.229 | -0.0534 | 0.1928 | -0.0575 | 0.035 | 0.2448 | -0.0325 | 0.1208 | -39.0007 | 45.8121 | -26.022 | 13 | 1.4305 | -0.2915 | -1.3222 | 3.1091 | 1.4076 | 1.9658 | 0.0053 | 0.3472 | 0.2291 | -0.7464 | 0.216 | -0.3853 | -0.7196 | 0.3935 | -0.2472 | 0.3124 | -0.1466 | 0.0662 | 0.316 | -0.0564 | 0.1924 | -34.6634 | 50.3107 | -34.1987 | 14 | 0.6501 | -0.4564 | -0.1932 | 1.0213 | -0.2218 | 1.5443 | -0.0687 | 0.0552 | 0.0437 | -0.1506 | 0.0728 | -0.2322 | 0.1612 | 0.0524 | -0.0189 | 0.1394 | -0.036 | 0.017 | 0.1775 | -0.0013 | 0.1696 | -39.5839 | 56.0721 | -20.1924 | 15 | 0.3267 | 0.0667 | 0.1375 | 0.4203 | -0.1794 | 1.3356 | -0.0341 | 0.0425 | 0.2193 | 0.0413 | 0.1309 | -0.0223 | -0.175 | -0.2695 | -0.0762 | 0.1405 | 0.0315 | 0.0065 | 0.1693 | 0.0095 | 0.2183 | -50.701 | 57.4463 | -0.3335 | 16 | 1.285 | -0.4276 | 1.7128 | 2.8087 | 1.678 | 6.8291 | -0.3088 | -0.7922 | 0.2091 | 0.4105 | 0.0404 | 0.6282 | -0.2038 | -1.7398 | -0.019 | 0.2576 | 0.0806 | 0.052 | 0.4836 | 0.0574 | 0.2379 | -60.6196 | 53.2785 | 7.743 | 17 | 0.5085 | 0.9921 | 0.4394 | 4.8881 | -1.1545 | 1.6249 | -0.0202 | -0.1463 | 0.0341 | -0.3569 | 0.3764 | 0.8298 | 0.2038 | -0.4066 | -0.3128 | 0.1252 | -0.0671 | -0.0186 | 0.3264 | 0.1167 | 0.2528 | -60.546 | 40.3257 | -1.9757 | 18 | 0.534 | 0.1464 | -0.1409 | 0.6791 | -0.2555 | 0.0992 | 0.0793 | -0.2336 | 0.2337 | -0.0702 | 0.2292 | 0.2517 | -0.0398 | -0.0547 | -0.2612 | 0.123 | 0.0023 | -0.0053 | 0.2339 | 0.0617 | 0.1884 | -54.3733 | 55.2855 | -9.4828 | 19 | 1.0256 | -0.0895 | -0.502 | 0.2683 | -0.5737 | 1.4707 | -0.0152 | 0.0801 | 0.3673 | -0.0541 | -0.0367 | -0.0493 | -0.0005 | -0.2107 | 0.074 | 0.1353 | -0.0147 | -0.0016 | 0.1545 | 0.0231 | 0.2538 | -43.4266 | 66.0156 | -15.7925 | 20 | 0.5893 | -1.0069 | -0.1972 | 1.9897 | 0.2407 | 0.1654 | 0.3295 | 0.4849 | 0.3463 | -0.5379 | -0.0559 | -0.4081 | -0.1414 | 0.0868 | -0.1797 | 0.1643 | -0.0557 | 0.0451 | 0.2741 | 0.0028 | 0.3411 | -33.8187 | 67.7849 | -13.5731 | 21 | 1.6826 | -0.155 | -0.8738 | 0.2539 | 0.141 | 0.4065 | -0.1366 | -0.2458 | 0.2326 | 0.1555 | -0.0063 | 0.0228 | 0.2462 | 0.1279 | 0.0054 | 0.2003 | 0.0586 | -0.0144 | 0.2995 | -0.0534 | 0.2891 | -56.4009 | 71.3373 | -5.2456 | 22 | 0.2815 | -0.2387 | -0.1805 | 0.4579 | 0.6345 | 2.5687 | -0.1288 | 0.0779 | 0.4584 | -0.0883 | 0.1123 | -0.333 | -0.0401 | 0.5255 | 0.0129 | 0.147 | 0.0218 | 0.0018 | 0.245 | -0.0379 | 0.3665 | -51.7655 | 73.4469 | -10.9308 | 23 | 2.0111 | -2.5598 | -0.1888 | 3.4816 | 0.6927 | 2.876 | 0.0293 | -0.3809 | -0.0212 | 0.4141 | 0.2637 | -0.9446 | 0.2973 | 0.5674 | -0.3516 | 0.2029 | 0.0094 | -0.0372 | 0.4014 | -0.0645 | 0.3117 | -52.9245 | 70.9694 | -2.5455 | 24 | 3.8053 | -0.9746 | -2.5939 | 0.7896 | 0.5033 | 2.0535 | -0.1882 | -0.5376 | -0.1445 | 0.2541 | -0.0092 | 0.134 | 0.1484 | 0.1334 | 0.099 | 0.232 | 0.0058 | 0.0472 | 0.2355 | 0.0237 | 0.2751 | -66.5025 | 64.9759 | -4.5963 | 25 | 0.9627 | 0.4536 | 0.0019 | 1.0882 | 0.5948 | 2.2319 | 0.0338 | -0.6528 | 0.3943 | 0.027 | 0.0515 | 0.2508 | 0.0192 | -0.0893 | -0.0241 | 0.1405 | 0.042 | 0.0472 | 0.3449 | -0.0956 | 0.2999 | -66.4794 | 72.5199 | -1.9793 | 26 | 0.6171 | -2.0275 | 0.0951 | 7.4957 | 0.6856 | 6.9271 | 0.1135 | -1.537 | 0.4461 | 0.7947 | 0.5107 | 0.1871 | 0.3114 | 0.0654 | -0.3852 | 0.2278 | 0.0834 | 0.0909 | 0.7294 | -0.2488 | 0.3685 | -68.8548 | 77.1352 | 5.3828 | 27 | 0.3123 | -0.5087 | -0.2496 | 0.7975 | 0.737 | 2.9542 | 0.071 | -0.063 | 0.5565 | -0.1007 | 0.0775 | -0.0232 | -0.2865 | -0.0855 | -0.1015 | 0.161 | -0.0003 | 0.0278 | 0.2334 | -0.0138 | 0.4842 | -64.6031 | 82.3518 | -16.7466 | 28 | 2.279 | -1.0285 | 3.0329 | 1.3083 | -2.0831 | 9.6876 | -0.1724 | 0.6584 | 1.106 | -0.7817 | 0.2094 | 0.2325 | -1.3941 | 0.0448 | 0.1653 | 0.6649 | -0.0026 | -0.0034 | 0.5897 | 0.2977 | 0.6376 | -62.0635 | 86.9153 | -44.8579 | 29 | 0.978 | -0.6726 | -0.015 | 1.5183 | 0.5073 | 1.3994 | 0.1004 | 0.1793 | 0.3301 | -0.2933 | -0.174 | 0.1726 | -0.3794 | -0.2411 | 0.0097 | 0.1703 | 0.0576 | -0.0025 | 0.2508 | 0.0671 | 0.3777 | -70.1984 | 79.5086 | -29.8065 | 30 | 2.3309 | -2.7373 | 0.5706 | 3.677 | -0.4399 | 1.8402 | 0.2164 | 0.9867 | 0.4098 | -0.7193 | -0.2637 | 0.3973 | -0.3837 | -0.7165 | -0.0537 | 0.4412 | 0.1973 | -0.1057 | 0.491 | 0.1448 | 0.4108 | -74.2439 | 80.8795 | -41.5835 | 31 | 0.1694 | -0.6333 | 0.4499 | 3.0493 | -1.8316 | 6.6691 | -0.0943 | -0.3859 | -0.0418 | -0.1897 | 0.1405 | 0.3194 | 0.353 | -0.8707 | 0.0265 | 0.1329 | 0.0025 | 0.0013 | 0.2979 | 0.0156 | 0.375 | -72.4353 | 71.0609 | -26.0844 | 32 | 1.616 | -0.375 | 1.0172 | 2.0363 | 0.1791 | 0.7853 | 0.0271 | 0.1541 | -0.0019 | -0.3578 | -0.1244 | 0.2892 | -0.1305 | 0.0093 | 0.0897 | 0.1886 | 0.0211 | -0.0108 | 0.2987 | 0.0171 | 0.2664 | -66.7044 | 67.7801 | -37.1295 | 33 | 7.0936 | 2.7708 | -0.9438 | 8.2266 | 2.1048 | 1.2496 | 0.2597 | 1.9249 | 0.2061 | -1.7601 | -0.3456 | -0.3775 | -0.5516 | -0.2082 | 0.0352 | 0.3505 | 0.0988 | 0.0646 | 0.5669 | 0.0678 | 0.2159 | -59.118 | 67.3726 | -46.3195 | 34 | 0.7597 | 0.0215 | 0.3337 | 0.3926 | -0.0601 | 0.098 | 0 | 0.1322 | 0.406 | -0.0471 | 0.0042 | -0.1475 | -0.2649 | -0.1688 | -0.046 | 0.1395 | 0.0046 | 0.0484 | 0.2921 | 0.0905 | 0.266 | -53.7606 | 73.0817 | -32.7372 | 35 | 1.3683 | -0.2686 | -0.0591 | 0.2756 | -0.3578 | 0.4624 | -0.0145 | -0.3127 | 0.6885 | 0.1776 | 0.0053 | -0.1457 | -0.1826 | 0.2305 | 0.0059 | 0.1659 | -0.0235 | 0.0442 | 0.3065 | -0.0794 | 0.4687 | -52.8972 | 82.041 | -12.2229 | 36 | 1.0672 | 0.8198 | 0.3977 | 1.4035 | 1.549 | 2.6532 | -0.1511 | -0.4925 | 1.0354 | 0.5525 | 0.2013 | 0.026 | -1.2957 | 0.7214 | -0.2928 | 0.3614 | -0.0279 | 0.0165 | 0.428 | -0.2709 | 0.5966 | -58.4096 | 90.2082 | -2.0901 | 37 | 1.307 | 2.2031 | -0.9409 | 3.9784 | -1.4213 | 2.2272 | 0.4813 | -0.4378 | 1.2362 | 0.3547 | 0.3262 | 1.8011 | -0.2758 | -0.3069 | -0.7471 | 0.212 | 0.0467 | 0.0791 | 0.2251 | 0.0062 | 0.8457 | -71.8898 | 87.7572 | -11.6171 | 38 | 1.0083 | -0.4839 | -0.4945 | 0.7306 | 1.0819 | 3.1028 | 0.3302 | -0.2744 | 1.0983 | -0.1659 | -0.0769 | 0.0707 | -0.775 | 0.4595 | -0.0954 | 0.2197 | -0.0276 | 0.1071 | 0.227 | -0.0584 | 0.6723 | -61.314 | 87.4984 | -14.8067 | 39 | 1.815 | -1.861 | 0.6421 | 2.5204 | -0.5147 | 1.3653 | -0.0434 | 0.091 | 1.0591 | 0.0204 | 0.1499 | -0.7772 | -0.5662 | 0.2427 | 0.081 | 0.1397 | -0.0848 | 0.1351 | 0.2275 | 0.1063 | 0.5615 | -45.1911 | 79.2446 | -28.4017 | 40 | 0.6174 | -1.0289 | -1.3089 | 6.0693 | 1.8741 | 3.8537 | -0.2025 | 0.4988 | 0.304 | -1.0405 | 0.5248 | -1.8274 | 0.0309 | 0.4218 | -0.3484 | 0.2293 | -0.0485 | 0.089 | 0.3485 | 0.0008 | 0.5005 | -40.3233 | 70.1024 | -26.8817 |
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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 2:16)2 | X-RAY DIFFRACTION | 2 | (chain A and resid 17:34)3 | X-RAY DIFFRACTION | 3 | (chain A and resid 35:54)4 | X-RAY DIFFRACTION | 4 | (chain A and resid 55:69)5 | X-RAY DIFFRACTION | 5 | (chain A and resid 70:82)6 | X-RAY DIFFRACTION | 6 | (chain A and resid 83:100)7 | X-RAY DIFFRACTION | 7 | (chain A and resid 101:124)8 | X-RAY DIFFRACTION | 8 | (chain A and resid 125:131)9 | X-RAY DIFFRACTION | 9 | (chain A and resid 132:168)10 | X-RAY DIFFRACTION | 10 | (chain A and resid 169:174)11 | X-RAY DIFFRACTION | 11 | (chain A and resid 175:200)12 | X-RAY DIFFRACTION | 12 | (chain A and resid 201:222)13 | X-RAY DIFFRACTION | 13 | (chain A and resid 223:237)14 | X-RAY DIFFRACTION | 14 | (chain A and resid 238:259)15 | X-RAY DIFFRACTION | 15 | (chain A and resid 260:277)16 | X-RAY DIFFRACTION | 16 | (chain A and resid 278:288)17 | X-RAY DIFFRACTION | 17 | (chain A and resid 289:299)18 | X-RAY DIFFRACTION | 18 | (chain A and | | | | | | | | | | | | | | | | | |
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