ソフトウェア | 名称 | バージョン | 分類 |
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PHENIX | (1.14_3260)精密化 | MOSFLM | | データ削減 | Aimless | | 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: 1.8→37.11 Å / SU ML: 0.2 / 交差検証法: THROUGHOUT / σ(F): 1.36 / 位相誤差: 20.85
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2306 | 1281 | 5.1 % |
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Rwork | 0.1809 | - | - |
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obs | 0.1833 | 25133 | 97.79 % |
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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 |
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精密化ステップ | サイクル: LAST / 解像度: 1.8→37.11 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 2158 | 0 | 159 | 213 | 2530 |
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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_d0.005 | 2984 | X-RAY DIFFRACTION | f_angle_d0.829 | 4098 | X-RAY DIFFRACTION | f_dihedral_angle_d10.256 | 2663 | X-RAY DIFFRACTION | f_chiral_restr0.044 | 396 | X-RAY DIFFRACTION | f_plane_restr0.006 | 551 | | | | | |
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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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1.8-1.8721 | 0.2614 | 136 | 0.2169 | 2532 | X-RAY DIFFRACTION | 94 | 1.8721-1.9573 | 0.2705 | 141 | 0.2038 | 2538 | X-RAY DIFFRACTION | 96 | 1.9573-2.0605 | 0.235 | 128 | 0.1897 | 2572 | X-RAY DIFFRACTION | 96 | 2.0605-2.1896 | 0.2476 | 144 | 0.1849 | 2612 | X-RAY DIFFRACTION | 97 | 2.1896-2.3586 | 0.2453 | 138 | 0.1835 | 2639 | X-RAY DIFFRACTION | 99 | 2.3586-2.5959 | 0.2152 | 147 | 0.1769 | 2681 | X-RAY DIFFRACTION | 100 | 2.5959-2.9714 | 0.2456 | 133 | 0.1717 | 2730 | X-RAY DIFFRACTION | 100 | 2.9714-3.7431 | 0.2066 | 147 | 0.1656 | 2729 | X-RAY DIFFRACTION | 100 | 3.7431-9 | 0.2263 | 167 | 0.1844 | 2819 | X-RAY DIFFRACTION | 99 |
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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 | 3.1799 | 0.8272 | 2.0561 | 1.2264 | 1.2708 | 1.9288 | -0.1377 | -0.1669 | 0.1206 | -0.0303 | -0.0453 | 0.1037 | -0.1514 | -0.1097 | 0.1655 | 0.1205 | 0.0018 | 0.0097 | 0.1229 | 0.0069 | 0.0957 | -14.7939 | -6.4996 | 19.1863 | 2 | 5.5262 | 2.3381 | -1.3737 | 9.8553 | -4.6968 | 6.3865 | -0.1468 | 0.7468 | 0.5823 | -0.1353 | 0.2025 | -0.5298 | -0.5029 | 0.4196 | -0.0073 | 0.1659 | -0.0402 | -0.0133 | 0.2579 | 0.0219 | 0.2211 | 1.9124 | 3.081 | 20.3688 | 3 | 6.0291 | -3.6983 | -4.6218 | 3.2305 | 2.8745 | 3.7071 | -0.0085 | 0.036 | 0.5089 | -0.4523 | 0.0731 | -0.5799 | -0.9714 | 0.6139 | -0.1472 | 0.4551 | -0.141 | -0.0926 | 0.3677 | 0.1536 | 0.4116 | -3.9325 | 10.466 | 19.2075 | 4 | 1.5461 | 0.4913 | 2.3253 | 0.6959 | 2.1744 | 7.2481 | -0.3459 | -0.0429 | 0.4068 | -0.2911 | -0.0341 | 0.0329 | -0.9063 | -0.6389 | 0.3715 | 0.2928 | 0.0483 | -0.0588 | 0.1988 | 0.0139 | 0.1876 | -12.9032 | 5.7925 | 22.7783 | 5 | 2.1201 | -0.5547 | -0.8121 | 2.4005 | 0.8517 | 2.3562 | -0.0206 | 0.1734 | 0.2474 | -0.2111 | 0.0453 | -0.1307 | -0.0765 | -0.0639 | -0.0187 | 0.175 | 0.0266 | 0.0123 | 0.211 | 0.0367 | 0.1667 | -12.4364 | -8.2492 | 4.456 | 6 | 7.5654 | -1.9361 | 1.2351 | 1.1715 | 1.1565 | 3.4148 | -0.1703 | -0.0708 | 0.6577 | -0.88 | 0.1659 | -0.6262 | -0.7816 | -0.178 | -0.1577 | 0.5072 | 0.0078 | 0.1308 | 0.2298 | 0.1169 | 0.4338 | -6.3376 | 5.9833 | 4.0255 | 7 | 7.2066 | 2.3783 | -2.8848 | 5.0293 | -2.4173 | 1.9275 | 0.0675 | 0.0138 | 0.3305 | -0.0456 | 0.0363 | -0.3486 | -0.5897 | 0.9735 | -0.0521 | 0.2819 | -0.0852 | 0.0035 | 0.3106 | -0.0621 | 0.2158 | 0.8975 | -2.6814 | 11.6053 | 8 | 5.2304 | 1.3223 | -0.5801 | 6.6201 | -3.2799 | 6.8016 | -0.0574 | -0.4224 | -0.3158 | 0.5274 | 0.1299 | -0.3575 | 0.0403 | 0.1841 | -0.0519 | 0.1582 | 0.0441 | -0.0653 | 0.1755 | -0.0013 | 0.1563 | -6.3404 | -11.8781 | 21.7601 | 9 | 6.1134 | 2.5371 | -3.7425 | 4.9069 | -2.9964 | 7.4546 | 0.0613 | -0.0904 | -0.1968 | 0.1602 | -0.0411 | -0.1241 | 0.0632 | 0.269 | 0.045 | 0.0931 | 0.0269 | -0.0092 | 0.1401 | -0.0148 | 0.1353 | -7.6789 | -15.7942 | 14.4283 | 10 | 5.3023 | -2.595 | 1.0266 | 3.2216 | 2.0023 | 6.5029 | 0.0036 | 0.1103 | 0.4217 | -0.116 | -0.0243 | -0.4439 | -0.9215 | 1.1887 | -0.0237 | 0.2648 | -0.0771 | 0.0753 | 0.3854 | 0.0523 | 0.2494 | 0.853 | -4.7185 | 1.7504 | 11 | 3.5673 | -0.8238 | -0.7207 | 2.5821 | 1.0113 | 1.6134 | -0.0286 | -0.1662 | 0.2455 | 0.0768 | 0.0496 | -0.0981 | 0.0076 | 0.0535 | 0.0014 | 0.108 | -0.0072 | -0.0022 | 0.1158 | 0.0056 | 0.1206 | -31.1221 | 1.9202 | 10.3085 | 12 | 6.7426 | -0.7844 | 4.154 | 6.1275 | 0.8374 | 3.7118 | 0.0009 | -0.3743 | -1.0984 | 0.7007 | 0.3017 | 0.4775 | 0.5353 | -1.027 | -0.294 | 0.2835 | 0.0182 | 0.0222 | 0.2951 | 0.0094 | 0.331 | -41.8719 | 3.6792 | 24.5581 | 13 | 7.4841 | -5.263 | 0.8859 | 6.9278 | -1.4131 | 3.8576 | -0.2908 | -1.0273 | 0.33 | 0.8411 | 0.8713 | -1.7188 | -0.1595 | 0.5794 | -0.3452 | 0.3372 | 0.0536 | -0.1312 | 0.3446 | -0.195 | 0.5426 | -31.9553 | 11.1465 | 23.7235 | 14 | 2.2781 | 1.8183 | 1.3886 | 6.0131 | 4.5806 | 7.113 | -0.2599 | -0.5659 | 0.3761 | 0.9041 | 0.1882 | -0.0018 | 0.1929 | -0.193 | 0.0847 | 0.2648 | 0.0794 | -0.008 | 0.2343 | -0.0562 | 0.1778 | -29.7745 | -0.5264 | 20.1291 | 15 | 6.8728 | 3.1904 | 5.3548 | 6.5053 | 5.2877 | 6.7202 | 0.3145 | -0.2619 | -0.5697 | 0.1845 | 0.1291 | -0.4061 | 0.3273 | 0.067 | -0.3838 | 0.1316 | 0.0097 | -0.0011 | 0.1566 | 0.0131 | 0.1645 | -31.43 | -12.0026 | 6.7543 | 16 | 5.4424 | 1.115 | 0.7954 | 6.7151 | 0.9318 | 0.2077 | 0.5126 | -1.3387 | -0.1371 | 2.2087 | -0.4633 | 0.7331 | 1.2318 | -0.7218 | -0.041 | 0.8057 | -0.3439 | -0.0145 | 0.7731 | 0.1497 | 0.5186 | -37.795 | -15.7666 | 16.4711 | 17 | 3.9293 | -1.8579 | 4.0141 | 2.8078 | -1.1593 | 4.3754 | -0.3984 | -1.2441 | -0.2669 | 0.6693 | 0.2743 | 0.1363 | 0.6068 | -0.6763 | 0.0959 | 0.7332 | -0.1084 | 0.3625 | 1.0189 | 0.0442 | 0.6549 | -42.1184 | -9.7129 | 21.8246 | 18 | 8.6576 | 3.9257 | -4.097 | 9.0781 | -3.7211 | 7.1095 | 0.0839 | 0.367 | 0.2648 | 0.0287 | -0.0553 | 0.5711 | 0.1028 | -0.6531 | -0.0397 | 0.1329 | 0.0241 | 0.0014 | 0.1991 | -0.0729 | 0.1738 | -40.1649 | 1.1258 | 7.2107 | 19 | 4.3271 | 5.2427 | -3.0259 | 6.6627 | -3.4028 | 4.3999 | -0.1141 | 0.4569 | 0.151 | -0.0699 | 0.0676 | 0.4813 | 0.0828 | -0.6115 | -0.0041 | 0.1433 | 0.0054 | 0.0324 | 0.1832 | -0.0582 | 0.2067 | -36.9681 | -3.4321 | 0.3935 | 20 | 1.6219 | 1.696 | -0.3651 | 2.1547 | -0.8836 | 0.7412 | 0.1643 | -0.1579 | 0.0222 | 0.4318 | -0.0647 | 0.4574 | 0.0669 | -0.1281 | 0.2059 | 0.8692 | -0.4054 | 0.466 | 0.1891 | -0.1609 | 0.8999 | -46.3671 | -14.397 | 11.5131 |
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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 1:26)2 | X-RAY DIFFRACTION | 2 | (chain A and resid 27:33)3 | X-RAY DIFFRACTION | 3 | (chain A and resid 34:37)4 | X-RAY DIFFRACTION | 4 | (chain A and resid 38:60)5 | X-RAY DIFFRACTION | 5 | (chain A and resid 61:83)6 | X-RAY DIFFRACTION | 6 | (chain A and resid 84:90)7 | X-RAY DIFFRACTION | 7 | (chain A and resid 91:99)8 | X-RAY DIFFRACTION | 8 | (chain A and resid 100:111)9 | X-RAY DIFFRACTION | 9 | (chain A and resid 112:128)10 | X-RAY DIFFRACTION | 10 | (chain A and resid 129:137)11 | X-RAY DIFFRACTION | 11 | (chain B and resid 1:30)12 | X-RAY DIFFRACTION | 12 | (chain B and resid 31:39)13 | X-RAY DIFFRACTION | 13 | (chain B and resid 40:50)14 | X-RAY DIFFRACTION | 14 | (chain B and resid 51:60)15 | X-RAY DIFFRACTION | 15 | (chain B and resid 61:77)16 | X-RAY DIFFRACTION | 16 | (chain B and resid 78:86)17 | X-RAY DIFFRACTION | 17 | (chain B and resid 87:94)18 | X-RAY DIFFRACTION | 18 | (chain B and | | | | | | | | | | | | | | | | | |
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