ソフトウェア | 名称 | バージョン | 分類 | NB |
---|
XSCALE | | データスケーリング | | PHASER | 2.5.2位相決定 | | PHENIX | dev_1439精密化 | | PDB_EXTRACT | 3.11 | データ抽出 | | | |
|
---|
精密化 | 構造決定の手法: 分子置換 開始モデル: PDB entry 2pk3, modified with CCP4 program chainsaw 解像度: 2.1→32.628 Å / Occupancy max: 1 / Occupancy min: 0.33 / FOM work R set: 0.8487 / SU ML: 0.22 / Isotropic thermal model: isotropic, TLS / σ(F): 1.36 / 位相誤差: 21.39 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 | Selection details |
---|
Rfree | 0.2097 | 2926 | 5.08 % | random |
---|
Rwork | 0.1766 | - | - | - |
---|
obs | 0.1782 | 57649 | 99.24 % | - |
---|
all | - | 58166 | - | - |
---|
|
---|
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: 116.87 Å2 / Biso mean: 39.2726 Å2 / Biso min: 13.51 Å2 |
---|
精密化ステップ | サイクル: LAST / 解像度: 2.1→32.628 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 4461 | 0 | 30 | 371 | 4862 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
---|
X-RAY DIFFRACTION | f_bond_d0.008 | 4634 | X-RAY DIFFRACTION | f_angle_d1.022 | 6348 | X-RAY DIFFRACTION | f_chiral_restr0.044 | 746 | X-RAY DIFFRACTION | f_plane_restr0.005 | 825 | X-RAY DIFFRACTION | f_dihedral_angle_d11.929 | 1679 | | | | | |
|
---|
Refine LS restraints NCS | 数: 2580 / タイプ: POSITIONAL / Rms dev position: 3.963 Å |
---|
LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 21 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
---|
2.1-2.1345 | 0.2933 | 147 | 0.2301 | 2540 | 2687 | 100 | 2.1345-2.1713 | 0.2946 | 152 | 0.2279 | 2594 | 2746 | 100 | 2.1713-2.2107 | 0.2798 | 151 | 0.2359 | 2557 | 2708 | 100 | 2.2107-2.2533 | 0.4997 | 119 | 0.4478 | 2372 | 2491 | 90 | 2.2533-2.2992 | 0.3255 | 132 | 0.2997 | 2469 | 2601 | 95 | 2.2992-2.3492 | 0.2451 | 134 | 0.2056 | 2613 | 2747 | 100 | 2.3492-2.4038 | 0.2299 | 140 | 0.1822 | 2568 | 2708 | 100 | 2.4038-2.4639 | 0.2197 | 152 | 0.1675 | 2593 | 2745 | 100 | 2.4639-2.5305 | 0.2125 | 139 | 0.1663 | 2602 | 2741 | 100 | 2.5305-2.605 | 0.2216 | 139 | 0.1627 | 2609 | 2748 | 100 | 2.605-2.689 | 0.1989 | 146 | 0.1595 | 2609 | 2755 | 100 | 2.689-2.7851 | 0.213 | 130 | 0.1645 | 2595 | 2725 | 100 | 2.7851-2.8965 | 0.2346 | 121 | 0.1784 | 2648 | 2769 | 100 | 2.8965-3.0283 | 0.1975 | 162 | 0.1693 | 2606 | 2768 | 100 | 3.0283-3.1878 | 0.2269 | 146 | 0.1778 | 2610 | 2756 | 100 | 3.1878-3.3873 | 0.2175 | 128 | 0.1751 | 2642 | 2770 | 100 | 3.3873-3.6485 | 0.2064 | 121 | 0.1749 | 2662 | 2783 | 100 | 3.6485-4.0151 | 0.1946 | 133 | 0.1593 | 2646 | 2779 | 100 | 4.0151-4.5947 | 0.144 | 151 | 0.1387 | 2655 | 2806 | 100 | 4.5947-5.7836 | 0.1604 | 149 | 0.1447 | 2700 | 2849 | 100 | 5.7836-32.6318 | 0.1878 | 134 | 0.1631 | 2833 | 2967 | 100 |
|
---|
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 | 1.916 | -0.8634 | 0.5725 | 3.4786 | 0.5438 | 4.4083 | 0.0761 | 0.013 | -0.1553 | 0.4204 | -0.0251 | -0.1329 | 0.4859 | 0.1764 | -0.0593 | 0.2891 | -0.0121 | -0.073 | 0.1795 | -0.0261 | 0.2917 | -11.324 | 67.1106 | 16.0277 | 2 | 1.977 | 0.6496 | 0.6969 | 2.7677 | 0.1231 | 2.4842 | 0.0824 | -0.0067 | 0.0058 | 0.1137 | -0.0788 | 0.1646 | -0.0179 | -0.1841 | -0.0038 | 0.1556 | 0.0096 | -0.0114 | 0.1672 | 0.0267 | 0.2112 | -17.2675 | 84.0508 | 13.2405 | 3 | 3.7838 | 1.1442 | 2.3481 | 2.1509 | 1.269 | 2.9092 | 0.1056 | -0.2756 | 0.1849 | 0.5451 | -0.1118 | -0.0472 | 0.0377 | -0.1924 | -0.0339 | 0.3822 | -0.0525 | 0.0274 | 0.2135 | 0.0143 | 0.2165 | -10.6262 | 85.1215 | 34.2164 | 4 | 4.5279 | -0.5438 | -0.0828 | 3.0214 | -0.9523 | 4.1902 | 0.1446 | 0.606 | -0.0099 | -0.2481 | -0.1535 | -0.1569 | 0.0067 | 0.1409 | 0.0371 | 0.1883 | 0.0283 | -0.003 | 0.2524 | 0.0032 | 0.1949 | -2.654 | 107.0514 | -9.3958 | 5 | 1.7869 | 0.1358 | -0.0143 | 3.1659 | -0.136 | 1.3337 | 0.0246 | -0.0813 | -0.1784 | 0.0289 | -0.0237 | 0.0219 | -0.0045 | -0.0898 | 0.0051 | 0.1703 | 0.019 | -0.0414 | 0.1895 | 0.0168 | 0.1376 | -13.4955 | 98.8822 | 3.3966 | 6 | 3.3901 | 0.1636 | 1.0524 | 2.1745 | 0.1668 | 3.5933 | 0.1729 | 0.5937 | -0.3063 | -0.4205 | -0.0821 | 0.3938 | 0.2821 | -0.3621 | -0.0404 | 0.2647 | 0.0503 | -0.1038 | 0.3129 | -0.0599 | 0.255 | -24.4458 | 104.1196 | -10.8406 | 7 | 3.241 | 0.1161 | 1.0792 | 1.9008 | 0.3809 | 3.672 | 0.061 | 0.5488 | -0.3163 | -0.4708 | 0.09 | 0.4866 | 0.206 | -0.1165 | -0.1234 | 0.3051 | 0.0636 | -0.1427 | 0.3701 | -0.0484 | 0.345 | -29.3718 | 104.4059 | -13.8611 |
|
---|
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 7:94 )A0 | 2 | X-RAY DIFFRACTION | 2 | CHAIN A AND (RESID 95:181 )A0 | 3 | X-RAY DIFFRACTION | 3 | CHAIN A AND (RESID 182:314 )A0 | 4 | X-RAY DIFFRACTION | 4 | CHAIN B AND (RESID 7:94 )B0 | 5 | X-RAY DIFFRACTION | 5 | CHAIN B AND (RESID 95:166 )B0 | 6 | X-RAY DIFFRACTION | 6 | CHAIN B AND (RESID 167:260 )B0 | 7 | X-RAY DIFFRACTION | 7 | CHAIN B AND (RESID 261:314 )B0 | | | | | | | | | | | | | | |
|
---|