ソフトウェア | 名称 | バージョン | 分類 |
---|
PHENIX | 1.9_1692精密化 | XDS | | データ削減 | Aimless | | データスケーリング | PHASER | | 位相決定 | |
|
---|
精密化 | 構造決定の手法: 分子置換 開始モデル: 5CO3 解像度: 2→41.822 Å / SU ML: 0.21 / 交差検証法: FREE R-VALUE / 位相誤差: 23.82
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.2228 | 874 | 5.06 % |
---|
Rwork | 0.1693 | - | - |
---|
obs | 0.1719 | 17273 | 93.17 % |
---|
|
---|
溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.11 Å |
---|
精密化ステップ | サイクル: LAST / 解像度: 2→41.822 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 1749 | 0 | 0 | 104 | 1853 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
---|
X-RAY DIFFRACTION | f_bond_d0.007 | 1797 | X-RAY DIFFRACTION | f_angle_d0.838 | 2437 | X-RAY DIFFRACTION | f_dihedral_angle_d14.614 | 654 | X-RAY DIFFRACTION | f_chiral_restr0.035 | 261 | X-RAY DIFFRACTION | f_plane_restr0.004 | 325 | | | | | |
|
---|
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 (%) |
---|
2.0001-2.1254 | 0.3041 | 158 | 0.246 | 2704 | X-RAY DIFFRACTION | 96 | 2.1254-2.2894 | 0.2586 | 171 | 0.222 | 2748 | X-RAY DIFFRACTION | 95 | 2.2894-2.5198 | 0.2658 | 149 | 0.1938 | 2723 | X-RAY DIFFRACTION | 95 | 2.5198-2.8844 | 0.2584 | 124 | 0.1846 | 2755 | X-RAY DIFFRACTION | 94 | 2.8844-3.6337 | 0.2466 | 135 | 0.1645 | 2732 | X-RAY DIFFRACTION | 92 | 3.6337-41.8314 | 0.1668 | 137 | 0.1399 | 2737 | X-RAY DIFFRACTION | 88 |
|
---|
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 | 4.4694 | -0.163 | -0.6229 | 1.7973 | 0.6193 | 0.9143 | -0.2561 | -0.55 | -0.6621 | 0.3897 | 0.1648 | 0.2575 | 0.3274 | -0.0764 | 0.0752 | 0.3429 | 0.0227 | 0.0475 | 0.3012 | 0.0945 | 0.4223 | -0.492 | 210.2699 | 106.9788 | 2 | 0.6997 | 0.9071 | -1.1695 | 2.0929 | -1.7075 | 1.962 | -0.5205 | 0.6713 | -0.8692 | -0.4883 | 0.1282 | -0.571 | 0.3888 | -0.1342 | 0.3301 | 0.4173 | -0.0409 | 0.1449 | 0.5833 | -0.1178 | 0.5612 | 18.4968 | 212.8553 | 90.6441 | 3 | 5.3766 | 0.7297 | -0.3325 | 1.9567 | -0.5323 | 2.6831 | 0.0232 | -0.0208 | -0.3275 | 0.1285 | 0.0229 | 0.0557 | -0.094 | -0.0338 | -0.0376 | 0.2256 | -0.0071 | 0.0124 | 0.174 | 0.0256 | 0.2154 | 12.6366 | 218.67 | 103.0228 | 4 | 3.2136 | -0.2735 | 0.1612 | 0.1032 | 0.3683 | 3.5452 | 0.0637 | -0.7777 | -1.5689 | 0.6826 | -0.2792 | -0.0737 | 0.9033 | 0.9117 | -0.0212 | 0.4715 | 0.0964 | 0.0032 | 0.4677 | 0.3518 | 0.6507 | 18.2636 | 205.5304 | 111.6782 | 5 | 1.9393 | 1.3245 | -0.6892 | 1.5446 | -0.8864 | 2.5449 | -0.1301 | 0.4548 | -1.2836 | -0.1633 | 0.12 | 0.5976 | 0.6524 | -0.7451 | 0.0779 | 0.3983 | -0.1007 | 0.0352 | 0.3814 | 0.0704 | 0.7664 | -5.5288 | 202.9562 | 103.2424 | 6 | 4.542 | -1.9695 | 0.364 | 8.1971 | -2.9099 | 3.2302 | 0.2389 | -0.3142 | 0.8405 | 0.6094 | -0.1194 | 0.7354 | -0.6938 | 0.1392 | -0.044 | 0.5293 | -0.0227 | 0.0309 | 0.4263 | -0.0826 | 0.6015 | -22.2931 | 183.8252 | 119.9112 |
|
---|
精密化 TLSグループ | ID | Refine-ID | Refine TLS-ID | Selection details |
---|
1 | X-RAY DIFFRACTION | 1 | chain 'A' and (resid 11 through 51 )2 | X-RAY DIFFRACTION | 2 | chain 'A' and (resid 52 through 77 )3 | X-RAY DIFFRACTION | 3 | chain 'A' and (resid 78 through 156 )4 | X-RAY DIFFRACTION | 4 | chain 'A' and (resid 157 through 185 )5 | X-RAY DIFFRACTION | 5 | chain 'A' and (resid 186 through 223 )6 | X-RAY DIFFRACTION | 6 | chain 'A' and (resid 224 through 247 ) | | | | | |
|
---|