ソフトウェア | 名称 | バージョン | 分類 |
---|
MOSFLM | | データ削減 | SCALA | 4.2)データスケーリング | MOLREP | | 位相決定 | REFMAC | (5.2.0001)精密化 | CCP4 | (SCALA)データスケーリング | | | |
|
---|
精密化 | 構造決定の手法: 分子置換 開始モデル: 1lou 解像度: 1.7→47.62 Å / Cor.coef. Fo:Fc: 0.957 / Cor.coef. Fo:Fc free: 0.902 / SU B: 3.859 / SU ML: 0.067 / TLS residual ADP flag: LIKELY RESIDUAL / 交差検証法: THROUGHOUT / ESU R: 0.101 / ESU R Free: 0.111 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
| Rfactor | 反射数 | %反射 | Selection details |
---|
Rfree | 0.23735 | 788 | 5 % | RANDOM |
---|
Rwork | 0.18287 | - | - | - |
---|
obs | 0.18549 | 15000 | 96.32 % | - |
---|
|
---|
溶媒の処理 | イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.2 Å / 溶媒モデル: BABINET MODEL WITH MASK |
---|
原子変位パラメータ | Biso mean: 22.517 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | 0.65 Å2 | 0 Å2 | 0 Å2 |
---|
2- | - | 0.65 Å2 | 0 Å2 |
---|
3- | - | - | -1.31 Å2 |
---|
|
---|
精密化ステップ | サイクル: LAST / 解像度: 1.7→47.62 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 922 | 0 | 8 | 114 | 1044 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target | 数 |
---|
X-RAY DIFFRACTION | r_bond_refined_d0.018 | 0.022 | 965 | X-RAY DIFFRACTION | r_bond_other_d0.003 | 0.02 | 906 | X-RAY DIFFRACTION | r_angle_refined_deg1.643 | 1.95 | 1285 | X-RAY DIFFRACTION | r_angle_other_deg0.927 | 3 | 2097 | X-RAY DIFFRACTION | r_dihedral_angle_1_deg5.767 | 5 | 106 | X-RAY DIFFRACTION | r_dihedral_angle_2_deg25.345 | 23.051 | 59 | X-RAY DIFFRACTION | r_dihedral_angle_3_deg12.855 | 15 | 199 | X-RAY DIFFRACTION | r_dihedral_angle_4_deg15.132 | 15 | 14 | X-RAY DIFFRACTION | r_chiral_restr0.106 | 0.2 | 131 | X-RAY DIFFRACTION | r_gen_planes_refined0.008 | 0.02 | 1042 | X-RAY DIFFRACTION | r_gen_planes_other0.001 | 0.02 | 219 | X-RAY DIFFRACTION | r_nbd_refined0.205 | 0.2 | 174 | X-RAY DIFFRACTION | r_nbd_other0.202 | 0.2 | 983 | X-RAY DIFFRACTION | r_nbtor_other0.083 | 0.2 | 582 | X-RAY DIFFRACTION | r_xyhbond_nbd_refined0.169 | 0.2 | 69 | X-RAY DIFFRACTION | r_symmetry_vdw_refined0.062 | 0.2 | 2 | X-RAY DIFFRACTION | r_symmetry_vdw_other0.318 | 0.2 | 45 | X-RAY DIFFRACTION | r_symmetry_hbond_refined0.145 | 0.2 | 18 | X-RAY DIFFRACTION | r_mcbond_it1.32 | 1.5 | 590 | X-RAY DIFFRACTION | r_mcbond_other0.351 | 1.5 | 217 | X-RAY DIFFRACTION | r_mcangle_it1.577 | 2 | 878 | X-RAY DIFFRACTION | r_scbond_it2.832 | 3 | 469 | X-RAY DIFFRACTION | r_scangle_it4.071 | 4.5 | 407 | | | | | | | | | | | | | | | | | | | | | | | |
|
---|
LS精密化 シェル | 解像度: 1.7→1.744 Å / Total num. of bins used: 20
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.289 | 38 | 4.34 % |
---|
Rwork | 0.229 | 838 | - |
---|
|
---|
精密化 TLS | 手法: refined / Origin x: 25.2294 Å / Origin y: 7.889 Å / Origin z: 32.502 Å
| 11 | 12 | 13 | 21 | 22 | 23 | 31 | 32 | 33 |
---|
T | -0.1565 Å2 | 0.0243 Å2 | 0.0114 Å2 | - | -0.1452 Å2 | 0.01 Å2 | - | - | -0.1248 Å2 |
---|
L | 2.0927 °2 | 0.7822 °2 | -0.3684 °2 | - | 2.294 °2 | 0.0167 °2 | - | - | 2.6834 °2 |
---|
S | -0.016 Å ° | 0.0407 Å ° | 0.1192 Å ° | -0.0173 Å ° | 0.0025 Å ° | 0.0787 Å ° | -0.1184 Å ° | -0.1311 Å ° | 0.0135 Å ° |
---|
|
---|
精密化 TLSグループ | Selection: ALL |
---|