ソフトウェア | 名称 | バージョン | 分類 |
---|
CNS | 1.1 | 精密化 | CrystalClear | | データ収集 | HKL-2000 | | データ削減 | HKL-2000 | | データスケーリング | MOLREP | | 位相決定 |
|
---|
精密化 | 構造決定の手法: 分子置換 開始モデル: PDB ENTRY 2DSN 解像度: 1.8→32.25 Å / Rfactor Rfree error: 0.003 / Data cutoff high absF: 393813.08 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 0
| Rfactor | 反射数 | %反射 | Selection details |
---|
Rfree | 0.212 | 4018 | 5.1 % | RANDOM |
---|
Rwork | 0.196 | - | - | - |
---|
obs | 0.196 | 79386 | 92 % | - |
---|
|
---|
溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 52.1305 Å2 / ksol: 0.374752 e/Å3 |
---|
原子変位パラメータ | Biso mean: 21.6 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | 3.5 Å2 | 0 Å2 | 1.7 Å2 |
---|
2- | - | -3.32 Å2 | 0 Å2 |
---|
3- | - | - | -0.18 Å2 |
---|
|
---|
Refine analyze | | Free | Obs |
---|
Luzzati coordinate error | 0.23 Å | 0.2 Å |
---|
Luzzati d res low | - | 5 Å |
---|
Luzzati sigma a | 0.23 Å | 0.18 Å |
---|
|
---|
精密化ステップ | サイクル: LAST / 解像度: 1.8→32.25 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 6100 | 0 | 6 | 686 | 6792 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target |
---|
X-RAY DIFFRACTION | c_bond_d0.006 | | 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_deg1.2 | | X-RAY DIFFRACTION | c_angle_deg_na | | X-RAY DIFFRACTION | c_angle_deg_prot | | X-RAY DIFFRACTION | c_dihedral_angle_d23.6 | | X-RAY DIFFRACTION | c_dihedral_angle_d_na | | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | | X-RAY DIFFRACTION | c_improper_angle_d0.78 | | X-RAY DIFFRACTION | c_improper_angle_d_na | | X-RAY DIFFRACTION | c_improper_angle_d_prot | | X-RAY DIFFRACTION | c_mcbond_it1.14 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it1.72 | 2 | X-RAY DIFFRACTION | c_scbond_it1.88 | 2 | X-RAY DIFFRACTION | c_scangle_it2.77 | 2.5 | | | | | | | | | | | | | | | | | | | |
|
---|
LS精密化 シェル | 解像度: 1.8→1.91 Å / Rfactor Rfree error: 0.012 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.303 | 626 | 5.1 % |
---|
Rwork | 0.263 | 11535 | - |
---|
obs | - | - | 85.1 % |
---|
|
---|
Xplor file | Refine-ID | Serial no | Param file | Topol file |
---|
X-RAY DIFFRACTION | 1 | protein_rep.paramprotein.topX-RAY DIFFRACTION | 2 | water_rep.paramwater.topX-RAY DIFFRACTION | 3 | ion.paramion.top | | | | | |
|
---|