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 | | PHENIX | 1.7.1_743精密化 | | PDB_EXTRACT | 3.1 | データ抽出 | | XDS | | データ削減 | | |
|
---|
精密化 | 構造決定の手法: 分子置換 開始モデル: PDB ENTRY 1KE4 解像度: 1.6→29.563 Å / Occupancy max: 1 / Occupancy min: 0.31 / FOM work R set: 0.8851 / SU ML: 0.41 / σ(F): 1.99 / 位相誤差: 18.86 / 立体化学のターゲット値: ML
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.1855 | 3799 | 3.7 % |
---|
Rwork | 0.1608 | - | - |
---|
obs | 0.1618 | 102678 | 99.36 % |
---|
|
---|
溶媒の処理 | 減衰半径: 0.72 Å / VDWプローブ半径: 1 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL / Bsol: 52.528 Å2 / ksol: 0.388 e/Å3 |
---|
原子変位パラメータ | Biso max: 78.65 Å2 / Biso mean: 25.0627 Å2 / Biso min: 9.71 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | -1.4873 Å2 | 0 Å2 | 1.7875 Å2 |
---|
2- | - | 2.486 Å2 | -0 Å2 |
---|
3- | - | - | -0.9988 Å2 |
---|
|
---|
精密化ステップ | サイクル: LAST / 解像度: 1.6→29.563 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 5509 | 0 | 40 | 691 | 6240 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
---|
X-RAY DIFFRACTION | f_bond_d0.01 | 5760 | X-RAY DIFFRACTION | f_angle_d1.305 | 7901 | X-RAY DIFFRACTION | f_chiral_restr0.089 | 861 | X-RAY DIFFRACTION | f_plane_restr0.007 | 1018 | X-RAY DIFFRACTION | f_dihedral_angle_d13.394 | 2060 | | | | | |
|
---|
LS精密化 シェル | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 27 解像度 (Å) | Rfactor Rfree | Num. reflection Rfree | Rfactor Rwork | Num. reflection Rwork | Num. reflection all | % reflection obs (%) |
---|
1.6-1.6203 | 0.3141 | 150 | 0.2497 | 3618 | 3768 | 100 | 1.6203-1.6416 | 0.277 | 154 | 0.2477 | 3689 | 3843 | 100 | 1.6416-1.6641 | 0.2764 | 150 | 0.2411 | 3597 | 3747 | 100 | 1.6641-1.6878 | 0.2425 | 153 | 0.2219 | 3674 | 3827 | 100 | 1.6878-1.713 | 0.2587 | 141 | 0.2058 | 3644 | 3785 | 100 | 1.713-1.7398 | 0.1899 | 88 | 0.2015 | 3719 | 3807 | 100 | 1.7398-1.7683 | 0.2032 | 139 | 0.192 | 3672 | 3811 | 100 | 1.7683-1.7988 | 0.2195 | 154 | 0.1884 | 3649 | 3803 | 100 | 1.7988-1.8315 | 0.2171 | 150 | 0.1738 | 3652 | 3802 | 100 | 1.8315-1.8667 | 0.2187 | 126 | 0.18 | 3680 | 3806 | 100 | 1.8667-1.9048 | 0.2057 | 86 | 0.1748 | 3706 | 3792 | 100 | 1.9048-1.9462 | 0.2029 | 135 | 0.1662 | 3635 | 3770 | 99 | 1.9462-1.9915 | 0.2073 | 145 | 0.1633 | 3667 | 3812 | 100 | 1.9915-2.0413 | 0.2096 | 129 | 0.1545 | 3691 | 3820 | 100 | 2.0413-2.0965 | 0.1703 | 149 | 0.1522 | 3650 | 3799 | 100 | 2.0965-2.1581 | 0.2017 | 160 | 0.1557 | 3647 | 3807 | 100 | 2.1581-2.2278 | 0.1745 | 136 | 0.1553 | 3666 | 3802 | 99 | 2.2278-2.3074 | 0.1801 | 130 | 0.1496 | 3691 | 3821 | 99 | 2.3074-2.3997 | 0.2019 | 146 | 0.1545 | 3653 | 3799 | 99 | 2.3997-2.5089 | 0.1763 | 130 | 0.1566 | 3672 | 3802 | 99 | 2.5089-2.6411 | 0.2118 | 148 | 0.1633 | 3677 | 3825 | 99 | 2.6411-2.8064 | 0.1806 | 149 | 0.1629 | 3650 | 3799 | 99 | 2.8064-3.0229 | 0.1674 | 166 | 0.1613 | 3637 | 3803 | 99 | 3.0229-3.3267 | 0.1665 | 146 | 0.1581 | 3649 | 3795 | 99 | 3.3267-3.8073 | 0.1596 | 136 | 0.1382 | 3655 | 3791 | 99 | 3.8073-4.7934 | 0.1433 | 164 | 0.1298 | 3715 | 3879 | 100 | 4.7934-29.5684 | 0.1996 | 139 | 0.1712 | 3624 | 3763 | 96 |
|
---|
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 | 0.8143 | 0.5211 | -0.0942 | 0.806 | -0.0704 | 0.7119 | 0.0785 | -0.1761 | -0.005 | 0.1263 | -0.0909 | 0.0963 | 0.1616 | -0.1117 | 0.0088 | 0.1874 | -0.0613 | 0.011 | 0.1412 | -0.0159 | 0.1381 | 21.923 | -9.6392 | 24.3951 | 2 | 0.8871 | -0.0588 | -0.3365 | 1.3782 | -0.3614 | 0.8857 | 0.0179 | 0.1296 | 0.1076 | -0.1879 | -0.0259 | -0.0912 | -0.0104 | 0.0179 | 0.0024 | 0.1555 | -0.0167 | 0.0051 | 0.1207 | 0.0113 | 0.1525 | 38.9523 | 9.5518 | 7.1515 | 3 | 1.4268 | 0.8408 | 0.1082 | 1.0915 | 0.0308 | 0.8084 | 0.0889 | -0.18 | 0.0058 | 0.1615 | -0.1147 | -0.0334 | 0.0715 | -0.0105 | 0.0235 | 0.1406 | -0.0262 | -0.005 | 0.1011 | -0.0042 | 0.1193 | 31.0461 | -2.1958 | 22.5246 | 4 | 0.5663 | -0.1663 | 0.1396 | 0.7989 | -0.0639 | 0.3917 | -0.0368 | 0.0061 | -0.1683 | -0.0565 | 0.0679 | -0.1679 | 0.3026 | 0.5454 | -0.0284 | 0.2109 | 0.1157 | -0.0003 | 0.4569 | -0.0191 | 0.205 | 84.0808 | -13.3036 | 21.7766 | 5 | 0.4742 | 0.0218 | -0.1244 | 1.2221 | 0.2011 | 0.8678 | -0.0046 | -0.136 | 0.0436 | 0.1731 | 0.0881 | 0.0398 | -0.0954 | 0.1489 | -0.0784 | 0.1642 | -0.0496 | 0.0056 | 0.1869 | 0.0009 | 0.1255 | 64.0736 | 10.9382 | 35.6988 | 6 | 0.719 | -0.5175 | -0.0385 | 1.0566 | -0.0488 | 1.2774 | 0.0027 | -0.022 | -0.0155 | -0.0425 | 0.0424 | -0.0242 | 0.1039 | 0.2732 | -0.0411 | 0.1049 | -0.0281 | -0.0113 | 0.196 | -0.0042 | 0.12 | 71.6622 | -3.4309 | 24.2506 |
|
---|
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 4:80)A4 - 80 | 2 | X-RAY DIFFRACTION | 2 | (chain A and resid 81:176)A81 - 176 | 3 | X-RAY DIFFRACTION | 3 | (chain A and resid 177:361)A177 - 361 | 4 | X-RAY DIFFRACTION | 4 | (chain B and resid 4:66)B4 - 66 | 5 | X-RAY DIFFRACTION | 5 | (chain B and resid 67:172)B67 - 172 | 6 | X-RAY DIFFRACTION | 6 | (chain B and resid 173:361)B173 - 361 | | | | | | | | | | | | |
|
---|