ソフトウェア | 名称 | バージョン | 分類 |
---|
PHENIX | 1.20.1_4487精密化 | autoPROC | | data processingAimless | | データスケーリング | PHASER | | 位相決定 | Coot | | モデル構築 | autoPROC | | データ削減 | | |
|
---|
精密化 | 構造決定の手法: 分子置換 / 解像度: 1.94→57.04 Å / SU ML: 0.242 / 交差検証法: FREE R-VALUE / σ(F): 1.96 / 位相誤差: 26.878 立体化学のターゲット値: GeoStd + Monomer Library + CDL v1.2
| Rfactor | 反射数 | %反射 | Selection details |
---|
Rfree | 0.2453 | 1554 | 5.04 % | random selection |
---|
Rwork | 0.2043 | 29251 | - | - |
---|
obs | 0.2064 | 30805 | 96.2 % | - |
---|
|
---|
溶媒の処理 | 減衰半径: 0.9 Å / VDWプローブ半径: 1.1 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL |
---|
原子変位パラメータ | Biso mean: 32.66 Å2 |
---|
精密化ステップ | サイクル: LAST / 解像度: 1.94→57.04 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 3268 | 0 | 19 | 235 | 3522 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | 数 |
---|
X-RAY DIFFRACTION | f_bond_d0.0084 | 3384 | X-RAY DIFFRACTION | f_angle_d1.0987 | 4616 | X-RAY DIFFRACTION | f_chiral_restr0.068 | 522 | X-RAY DIFFRACTION | f_plane_restr0.0087 | 577 | X-RAY DIFFRACTION | f_dihedral_angle_d16.4893 | 1202 | | | | | |
|
---|
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 (%) |
---|
1.94-2 | 0.2872 | 144 | 0.2447 | 2534 | X-RAY DIFFRACTION | 91.27 | 2-2.07 | 0.318 | 134 | 0.2464 | 2546 | X-RAY DIFFRACTION | 92.29 | 2.07-2.16 | 0.2529 | 130 | 0.235 | 2552 | X-RAY DIFFRACTION | 91.79 | 2.16-2.26 | 0.2526 | 141 | 0.2238 | 2530 | X-RAY DIFFRACTION | 91.85 | 2.26-2.37 | 0.3098 | 138 | 0.2197 | 2698 | X-RAY DIFFRACTION | 98.27 | 2.37-2.52 | 0.2747 | 149 | 0.2302 | 2734 | X-RAY DIFFRACTION | 98.5 | 2.52-2.72 | 0.2768 | 144 | 0.2272 | 2730 | X-RAY DIFFRACTION | 98.59 | 2.72-2.99 | 0.3163 | 140 | 0.2183 | 2707 | X-RAY DIFFRACTION | 98.27 | 2.99-3.42 | 0.2353 | 146 | 0.2055 | 2706 | X-RAY DIFFRACTION | 98.18 | 3.42-4.31 | 0.2001 | 142 | 0.1864 | 2748 | X-RAY DIFFRACTION | 99.52 | 4.31-57.04 | 0.2137 | 146 | 0.174 | 2766 | X-RAY DIFFRACTION | 99.73 |
|
---|
精密化 TLS | 手法: refined / Origin x: -12.0772151881 Å / Origin y: 23.4036181553 Å / Origin z: -3.77583644921 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
---|
T | 0.0986186695414 Å2 | -0.010139238944 Å2 | -0.00808413858644 Å2 | - | 0.0858111592758 Å2 | -0.00758876800764 Å2 | - | - | 0.0959213565362 Å2 |
---|
L | 0.292113665109 °2 | -0.0457304455036 °2 | -0.208703854658 °2 | - | 0.148183155072 °2 | -0.0190243114343 °2 | - | - | 0.19760623646 °2 |
---|
S | -0.0252270799 Å ° | 0.0563274237013 Å ° | 0.0334171151596 Å ° | 0.0686457221633 Å ° | -0.0136649727228 Å ° | 0.014421571381 Å ° | 0.0563728743844 Å ° | -0.0396787434385 Å ° | -4.38455512405E-11 Å ° |
---|
|
---|
精密化 TLSグループ | Selection details: all |
---|