ソフトウェア | 名称 | バージョン | 分類 | NB |
---|
PHENIX | 1.8.2_1309精密化 | | PDB_EXTRACT | 3.11 | データ抽出 | | MOSFLM | | データ削減 | | SCALA | | データスケーリング | | PHENIX | | 位相決定 | | |
|
---|
精密化 | 構造決定の手法: 分子置換 / 解像度: 1.9→34.689 Å / Occupancy max: 1 / Occupancy min: 1 / FOM work R set: 0.7119 / SU ML: 0.39 / σ(F): 0 / 位相誤差: 33.41 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.2777 | 1831 | 8.39 % |
---|
Rwork | 0.2382 | - | - |
---|
obs | 0.2415 | 21836 | 91.26 % |
---|
|
---|
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 |
---|
原子変位パラメータ | Biso max: 82.44 Å2 / Biso mean: 37.5673 Å2 / Biso min: 13.35 Å2 |
---|
精密化ステップ | サイクル: LAST / 解像度: 1.9→34.689 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 1842 | 0 | 0 | 225 | 2067 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
---|
X-RAY DIFFRACTION | f_bond_d0.008 | 1920 | X-RAY DIFFRACTION | f_angle_d1.171 | 2627 | X-RAY DIFFRACTION | f_chiral_restr0.082 | 260 | X-RAY DIFFRACTION | f_plane_restr0.006 | 337 | X-RAY DIFFRACTION | f_dihedral_angle_d12.927 | 655 | | | | | |
|
---|
LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 13 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
---|
1.9-1.9515 | 0.6927 | 101 | 0.7083 | 1059 | 1160 | 64 | 1.9515-2.009 | 0.4002 | 123 | 0.3753 | 1368 | 1491 | 83 | 2.009-2.0738 | 0.3418 | 138 | 0.3118 | 1535 | 1673 | 92 | 2.0738-2.1479 | 0.3057 | 143 | 0.2621 | 1584 | 1727 | 95 | 2.1479-2.2339 | 0.2599 | 125 | 0.277 | 1351 | 1476 | 82 | 2.2339-2.3355 | 0.4046 | 123 | 0.3691 | 1305 | 1428 | 79 | 2.3355-2.4586 | 0.3204 | 146 | 0.2568 | 1633 | 1779 | 97 | 2.4586-2.6126 | 0.3274 | 150 | 0.2466 | 1646 | 1796 | 98 | 2.6126-2.8143 | 0.2614 | 154 | 0.2414 | 1666 | 1820 | 99 | 2.8143-3.0973 | 0.2367 | 152 | 0.2115 | 1678 | 1830 | 100 | 3.0973-3.5451 | 0.2177 | 157 | 0.1961 | 1707 | 1864 | 100 | 3.5451-4.465 | 0.2248 | 155 | 0.1747 | 1700 | 1855 | 99 | 4.465-34.6944 | 0.2215 | 164 | 0.1654 | 1773 | 1937 | 97 |
|
---|
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) |
---|
1 | 2.8184 | 0.2915 | 0.3941 | 0.3619 | -0.1274 | 0.2087 | -0.0296 | 0.6413 | 0.3352 | -0.1988 | -0.0952 | -0.1213 | 0.5581 | 0.0642 | -0.166 | 0.2767 | 0.0387 | 0.0568 | 0.2354 | 0.0042 | 0.1858 | 0.2802 | -14.478 | 0.3347 | 2 | 0.7653 | -0.282 | -0.0198 | 0.3926 | 0.5442 | 0.6446 | 0.0776 | -0.1713 | 0.0902 | 0.2242 | 0.0688 | -0.2851 | -0.1341 | -0.0406 | -0.018 | 0.2922 | -0.0007 | 0.0542 | 0.1631 | -0.019 | 0.1545 | 2.9135 | -14.3439 | 11.0843 | 3 | 1.044 | 0.2828 | -0.0354 | 1.0977 | 0.6315 | 0.9699 | -0.2718 | 0.2351 | 0.4103 | -0.5527 | 0.0624 | 0.2914 | -0.5124 | -0.0552 | 0.3083 | 0.2786 | 0.0525 | -0.0588 | 0.1748 | -0.0446 | 0.2194 | -5.3035 | -5.1962 | 10.4651 | 4 | 0.1773 | -0.1747 | -0.2185 | 0.3783 | 0.2606 | 0.2885 | -0.014 | -0.5868 | 0.1792 | 0.0908 | 0.379 | -0.3485 | 0.226 | 1.0907 | 0.0113 | 0.2417 | -0.079 | 0.0685 | 0.4134 | -0.1317 | 0.2663 | 16.1002 | -11.1156 | 6.062 | 5 | 0.0753 | 0.4897 | -0.0358 | 1.0952 | 0.0732 | 0.4164 | -0.0116 | -0.1035 | 0.1542 | -0.177 | -0.0577 | 0.0623 | 0.0436 | -0.1483 | -0.0246 | 0.1559 | 0.0239 | 0.0014 | 0.2777 | -0.0386 | 0.1557 | -3.9154 | -12.1846 | 15.6102 | 6 | 1.2946 | -0.8187 | -0.2762 | 0.4608 | 0.2725 | 0.5758 | 0.2364 | 0.3269 | -0.0098 | 0.0612 | -0.2338 | -0.0391 | -0.1785 | -0.2292 | 0.0663 | 0.2241 | -0.0086 | 0.017 | 0.147 | 0.0369 | 0.1228 | -4.6304 | -12.9785 | 8.9996 | 7 | 0.0155 | 0.0216 | -0.054 | 0.126 | -0.1558 | 0.2141 | -0.087 | 0.1263 | 0.122 | 0.2011 | -0.0613 | -0.3811 | -0.2358 | 0.5389 | 0.2018 | 0.3649 | -0.0297 | -0.0634 | 0.4774 | 0.2783 | 0.8541 | 21.791 | -32.0813 | 28.6981 | 8 | 0.3922 | 0.1859 | 0.0082 | 0.4493 | 0.1373 | 1.7445 | -0.0003 | -0.2319 | -0.4725 | -0.142 | -0.0836 | -0.53 | -0.0488 | -0.2634 | -0.4667 | 0.2173 | -0.0101 | -0.0238 | 0.213 | 0.0712 | 0.3471 | 9.1957 | -34.339 | 24.7447 | 9 | 0.0093 | 0.0475 | 0.0175 | 0.2105 | 0.0219 | 0.3922 | -0.0371 | -0.2949 | 0.2368 | -0.1379 | -0.1651 | -0.2279 | -0.7408 | 0.26 | -0.0671 | 0.6174 | -0.2953 | -0.7465 | 0.4226 | -0.0298 | 1.197 | 22.8104 | -23.0282 | 35.1624 | 10 | 0.3412 | -0.1751 | 0.324 | 0.3192 | -0.206 | 0.2899 | 0.1745 | -0.0257 | 0.1909 | -0.1478 | -0.2432 | -0.4059 | 0.0971 | -0.1546 | -0.0528 | 0.2652 | -0.0864 | -0.0124 | 0.276 | 0.1071 | 0.5295 | 14.386 | -23.615 | 20.942 | 11 | 0.819 | 0.0849 | 0.8726 | 0.0676 | 0.1631 | 1.7151 | -0.4738 | 0.2312 | 0.5627 | -0.6582 | -0.4429 | -1.2262 | -0.774 | 0.1777 | -0.668 | 0.5395 | -0.078 | 0.1668 | 0.2095 | 0.1754 | 0.5187 | 14.6178 | -20.3646 | 19.2686 | 12 | 0.1635 | -0.0668 | -0.2344 | 0.072 | 0.0896 | 0.7933 | 0.189 | -0.3507 | -0.329 | 0.7189 | 0.2451 | -0.4866 | -0.5568 | -0.0543 | 0.5068 | 0.6053 | -0.1051 | -0.3956 | 0.5859 | 0.0146 | 0.7584 | 18.863 | -25.503 | 41.7724 | 13 | 0.6186 | -0.0597 | 0.2367 | 3.3385 | -0.3406 | 1.7572 | 0.1382 | -0.313 | 0.5819 | -0.4845 | 0.2464 | -2.3261 | -0.4538 | -0.2002 | 0.6335 | 0.1383 | -0.057 | 0.1048 | 0.049 | 0.4007 | -0.1157 | 9.5751 | -28.3297 | 21.472 | 14 | 0.1275 | -0.0321 | -0.2294 | 0.7526 | 0.0128 | 0.2966 | -0.6307 | -0.5106 | 0.3396 | 0.2742 | -0.2674 | -0.1808 | -0.5189 | 0.2506 | -0.5538 | 0.4 | -0.5674 | -0.2004 | 0.2293 | 0.4121 | 1.0961 | 23.4853 | -20.2283 | 27.0871 | 15 | 0.2259 | 0.1244 | -0.0767 | 0.6881 | -0.4759 | 0.3327 | 0.3319 | 0.5819 | -0.1836 | -1.174 | -0.2057 | -0.7596 | 0.9685 | -0.1164 | 0.3114 | 0.4718 | 0.0352 | 0.2007 | 0.3192 | 0.1001 | 0.3749 | 10.1034 | -36.7188 | 15.6289 |
|
---|
精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details | Auth asym-ID | Auth seq-ID |
---|
1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid 10 through 20 )A0 | 2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 21 through 48 )A0 | 3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 49 through 68 )A0 | 4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 69 through 80 )A0 | 5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 81 through 105 )A0 | 6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 106 through 124 )A0 | 7 | X-RAY DIFFRACTION | 7 | chain 'B' and (resid 15 through 20 )B0 | 8 | X-RAY DIFFRACTION | 8 | chain 'B' and (resid 21 through 38 )B0 | 9 | X-RAY DIFFRACTION | 9 | chain 'B' and (resid 39 through 48 )B0 | 10 | X-RAY DIFFRACTION | 10 | chain 'B' and (resid 49 through 54 )B0 | 11 | X-RAY DIFFRACTION | 11 | chain 'B' and (resid 55 through 68 )B0 | 12 | X-RAY DIFFRACTION | 12 | chain 'B' and (resid 69 through 80 )B0 | 13 | X-RAY DIFFRACTION | 13 | chain 'B' and (resid 81 through 105 )B | | | | | | | | | | | | | | | | | | | | | | | | | |
|
---|