ソフトウェア | 名称 | バージョン | 分類 |
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Aimless | 0.5.27データスケーリング | PHENIX | 1.10.1_2155精密化 | PDB_EXTRACT | 3.22 | データ抽出 | PHASER | | 位相決定 | | |
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精密化 | 解像度: 2.3→28.053 Å / SU ML: 0.3 / 交差検証法: FREE R-VALUE / σ(F): 1.34 / 位相誤差: 28.35
| Rfactor | 反射数 | %反射 |
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Rfree | 0.2627 | 1649 | 10.02 % |
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Rwork | 0.2188 | - | - |
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obs | 0.2232 | 16451 | 99.49 % |
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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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原子変位パラメータ | Biso max: 89.66 Å2 / Biso mean: 41.8926 Å2 / Biso min: 18.24 Å2 |
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精密化ステップ | サイクル: final / 解像度: 2.3→28.053 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
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原子数 | 1762 | 0 | 5 | 91 | 1858 |
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Biso mean | - | - | 35.19 | 43.34 | - |
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残基数 | - | - | - | - | 230 |
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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_d0.007 | 1810 | X-RAY DIFFRACTION | f_angle_d0.863 | 2464 | X-RAY DIFFRACTION | f_chiral_restr0.049 | 268 | X-RAY DIFFRACTION | f_plane_restr0.006 | 327 | X-RAY DIFFRACTION | f_dihedral_angle_d14.082 | 1051 | | | | | |
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LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 12 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
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2.3004-2.3681 | 0.3295 | 160 | 0.255 | 1180 | 1340 | 100 | 2.3681-2.4445 | 0.3286 | 129 | 0.2591 | 1213 | 1342 | 100 | 2.4445-2.5318 | 0.3563 | 122 | 0.2607 | 1226 | 1348 | 100 | 2.5318-2.6331 | 0.2874 | 128 | 0.2548 | 1221 | 1349 | 100 | 2.6331-2.7529 | 0.3886 | 124 | 0.3484 | 1199 | 1323 | 97 | 2.7529-2.8979 | 0.281 | 138 | 0.2297 | 1233 | 1371 | 100 | 2.8979-3.0792 | 0.2517 | 140 | 0.2283 | 1214 | 1354 | 100 | 3.0792-3.3166 | 0.2927 | 138 | 0.2317 | 1225 | 1363 | 100 | 3.3166-3.6497 | 0.2946 | 134 | 0.2442 | 1238 | 1372 | 99 | 3.6497-4.1764 | 0.2646 | 147 | 0.2185 | 1256 | 1403 | 100 | 4.1764-5.2561 | 0.183 | 143 | 0.1538 | 1253 | 1396 | 100 | 5.2561-28.0549 | 0.1973 | 146 | 0.1698 | 1344 | 1490 | 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 | 0.5861 | 0.5123 | -0.3814 | 0.3266 | 0.2213 | 2.7793 | -0.1772 | 0.1935 | 0.0298 | 0.0479 | 0.0651 | -0.0164 | -0.4093 | 0.6453 | 0.2569 | 0.2886 | 0.0172 | -0.0394 | 0.2866 | 0.0095 | 0.2725 | 9.946 | 44.2079 | 35.1932 | 2 | 3.5789 | -0.8475 | -0.6071 | 2.5268 | -0.8682 | 6.0499 | 0.0966 | -0.1347 | 0.7061 | -0.537 | 0.1784 | -0.2136 | -0.311 | 0.2671 | -0.3999 | 0.3992 | -0.0256 | 0.0385 | 0.3329 | -0.0043 | 0.3522 | 13.902 | 47.5879 | 28.8059 | 3 | 1.8992 | -0.2308 | 0.6927 | 0.8321 | 1.6745 | 3.7433 | -0.1055 | -0.0972 | 0.0695 | -0.0891 | -0.0897 | 0.1393 | -0.2983 | -0.7648 | 0.1672 | 0.283 | 0.0631 | -0.0008 | 0.3452 | -0.0203 | 0.2201 | -0.8398 | 43.5983 | 40.9537 | 4 | 1.7702 | 0.5418 | -0.8616 | 1.2272 | 0.7628 | 1.2952 | -0.052 | 0.0258 | -0.0813 | 0.218 | -0.0135 | 0.0674 | 0.093 | -0.2876 | 0.0911 | 0.2157 | 0.0236 | 0.0108 | 0.3102 | 0.0076 | 0.2554 | 5.1341 | 34.0932 | 34.0231 | 5 | 2.2452 | 0.873 | 0.8191 | 4.3205 | 2.5583 | 1.954 | 0.0282 | 0.4275 | 0.6646 | 0.8021 | 0.2534 | 0.362 | 0.7509 | 0.1439 | -0.2403 | 0.4347 | -0.0059 | -0.0057 | 0.3796 | 0.0122 | 0.5325 | 11.2635 | 28.0107 | 50.525 | 6 | 1.3263 | 0.7686 | 0.3523 | 2.0437 | 0.7531 | 2.0219 | -0.2179 | -0.0916 | -0.1156 | -0.0195 | 0.2265 | -0.1912 | -0.2227 | -0.0317 | -0.0223 | 0.3147 | 0.0782 | 0.033 | 0.3358 | 0.0295 | 0.2539 | 9.0875 | 44.2811 | 55.0283 | 7 | 0.315 | -0.0436 | 0.9228 | 0.7357 | 0.699 | 3.5065 | 0.2719 | -0.0169 | -0.2944 | 0.2056 | -0.0544 | 0.2366 | 0.3875 | -1.0507 | -0.3104 | 0.4448 | 0.0468 | 0.0003 | 0.3193 | 0.0341 | 0.3255 | 3.2982 | 25.0129 | 39.9945 | 8 | 2.5755 | 0.0012 | 0.9778 | 1.8783 | -0.1305 | 3.1348 | -0.1419 | 0.1356 | -0.4 | -0.034 | 0.1891 | -0.2047 | 0.0018 | 0.7889 | 0.0259 | 0.3897 | 0.0913 | -0.0198 | 0.4331 | -0.0585 | 0.342 | 19.1763 | 28.6527 | 35.7697 | 9 | 3.5007 | 0.3534 | 1.7131 | 4.0405 | 0.6568 | 4.3332 | -0.0631 | 0.4496 | 0.2187 | -0.6746 | -0.1289 | -0.6044 | -0.3647 | 0.4841 | 0.1391 | 0.3315 | 0.031 | 0.0448 | 0.5198 | -0.0029 | 0.3357 | 18.7005 | 36.5159 | 25.503 |
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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 28 through 46 )A28 - 46 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 47 through 62 )A47 - 62 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 63 through 95 )A63 - 95 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 96 through 126 )A96 - 126 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 127 through 144 )A127 - 144 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 145 through 179 )A145 - 179 | 7 | X-RAY DIFFRACTION | 7 | chain 'A' and (resid 180 through 197 )A180 - 197 | 8 | X-RAY DIFFRACTION | 8 | chain 'A' and (resid 198 through 240 )A198 - 240 | 9 | X-RAY DIFFRACTION | 9 | chain 'A' and (resid 241 through 257 )A241 - 257 | | | | | | | | | | | | | | | | | | |
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