ソフトウェア | 名称 | バージョン | 分類 |
---|
CNS | 1 | 精密化 | DENZO | | データ削減 | SCALEPACK | | データスケーリング | SOLVE | | 位相決定 |
|
---|
精密化 | 構造決定の手法: 多波長異常分散 / 解像度: 1.55→19.98 Å / Rfactor Rfree error: 0.005 / 交差検証法: THROUGHOUT / σ(F): 0
| Rfactor | 反射数 | %反射 | Selection details |
---|
Rfree | 0.238 | 2640 | 7 % | RANDOM |
---|
Rwork | 0.224 | - | - | - |
---|
obs | 0.224 | 37578 | 99.2 % | - |
---|
|
---|
溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 65.2798 Å2 / ksol: 0.345048 e/Å3 |
---|
原子変位パラメータ | Biso mean: 19.8 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | 2.23 Å2 | 0 Å2 | 0 Å2 |
---|
2- | - | -1.44 Å2 | 0 Å2 |
---|
3- | - | - | -0.79 Å2 |
---|
|
---|
Refine analyze | | Free | Obs |
---|
Luzzati coordinate error | 0.2 Å | 0.19 Å |
---|
Luzzati d res low | - | 5 Å |
---|
Luzzati sigma a | 0.08 Å | 0.06 Å |
---|
|
---|
精密化ステップ | サイクル: LAST / 解像度: 1.55→19.98 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 1827 | 0 | 0 | 191 | 2018 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target |
---|
X-RAY DIFFRACTION | c_bond_d0.004 | | X-RAY DIFFRACTION | c_bond_d_na | | X-RAY DIFFRACTION | c_bond_d_prot | | X-RAY DIFFRACTION | c_angle_d | | X-RAY DIFFRACTION | c_angle_d_na | | X-RAY DIFFRACTION | c_angle_d_prot | | X-RAY DIFFRACTION | c_angle_deg1 | | X-RAY DIFFRACTION | c_angle_deg_na | | X-RAY DIFFRACTION | c_angle_deg_prot | | X-RAY DIFFRACTION | c_dihedral_angle_d18.8 | | X-RAY DIFFRACTION | c_dihedral_angle_d_na | | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | | X-RAY DIFFRACTION | c_improper_angle_d0.69 | | X-RAY DIFFRACTION | c_improper_angle_d_na | | X-RAY DIFFRACTION | c_improper_angle_d_prot | | X-RAY DIFFRACTION | c_mcbond_it1.09 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it1.65 | 2 | X-RAY DIFFRACTION | c_scbond_it3.64 | 2 | X-RAY DIFFRACTION | c_scangle_it4.06 | 2.5 | | | | | | | | | | | | | | | | | | | |
|
---|
LS精密化 シェル | 解像度: 1.55→1.65 Å / Rfactor Rfree error: 0.011 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.232 | 446 | 7.3 % |
---|
Rwork | 0.218 | 5647 | - |
---|
obs | - | - | 98 % |
---|
|
---|
Xplor file | Refine-ID | Serial no | Param file | Topol file |
---|
X-RAY DIFFRACTION | 1 | PROTEIN_REP.PARAMPROTEIN.TOPX-RAY DIFFRACTION | 2 | WATER.PARAMWATER.TOP | | | |
|
---|
ソフトウェア | *PLUS 名称: CNS / バージョン: 1 / 分類: refinement |
---|
拘束条件 | *PLUS Refine-ID | タイプ | Dev ideal |
---|
X-RAY DIFFRACTION | c_dihedral_angle_d | X-RAY DIFFRACTION | c_dihedral_angle_deg18.8 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg0.69 | | | | |
|
---|