ソフトウェア | 名称 | バージョン | 分類 |
---|
CNS | 1.1 | 精密化 | HKL-2000 | | データ削減 | SCALEPACK | | 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: MiPLA4 解像度: 2.6→8 Å / Rfactor Rfree error: 0.006 / Data cutoff high absF: 540537.68 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 3
| Rfactor | 反射数 | %反射 | Selection details |
---|
Rfree | 0.271 | 2107 | 9.7 % | RANDOM |
---|
Rwork | 0.226 | - | - | - |
---|
obs | 0.226 | 21722 | 88.6 % | - |
---|
all | - | 53788 | - | - |
---|
|
---|
溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 62.7729 Å2 / ksol: 0.486051 e/Å3 |
---|
原子変位パラメータ | Biso mean: 40.8 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | 0 Å2 | 0 Å2 | 0 Å2 |
---|
2- | - | 0 Å2 | 0 Å2 |
---|
3- | - | - | 0 Å2 |
---|
|
---|
Refine analyze | | Free | Obs |
---|
Luzzati coordinate error | 0.4 Å | 0.33 Å |
---|
Luzzati d res low | - | 5 Å |
---|
Luzzati sigma a | 0.44 Å | 0.36 Å |
---|
|
---|
精密化ステップ | サイクル: LAST / 解像度: 2.6→8 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 3872 | 0 | 0 | 321 | 4193 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal |
---|
X-RAY DIFFRACTION | c_bond_d0.01 | 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_deg1.9 | X-RAY DIFFRACTION | c_angle_deg_na | X-RAY DIFFRACTION | c_angle_deg_prot | X-RAY DIFFRACTION | c_dihedral_angle_d24 | X-RAY DIFFRACTION | c_dihedral_angle_d_na | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | X-RAY DIFFRACTION | c_improper_angle_d1.12 | X-RAY DIFFRACTION | c_improper_angle_d_na | X-RAY DIFFRACTION | c_improper_angle_d_prot | X-RAY DIFFRACTION | c_mcbond_it | X-RAY DIFFRACTION | c_mcangle_it | X-RAY DIFFRACTION | c_scbond_it | X-RAY DIFFRACTION | c_scangle_it | | | | | | | | | | | | | | | | | | | |
|
---|
LS精密化 シェル | 解像度: 2.6→2.76 Å / Rfactor Rfree error: 0.023 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.34 | 214 | 7.5 % |
---|
Rwork | 0.293 | 2657 | - |
---|
obs | - | - | 70.9 % |
---|
|
---|
Xplor file | Refine-ID | Serial no | Param file | Topol file |
---|
X-RAY DIFFRACTION | 1 | PROTEIN_REP.PARAMPROTEIN.TOPX-RAY DIFFRACTION | 2 | WATER_REP.PARAMWATER_REP.TOPX-RAY DIFFRACTION | 3 | ION.PARAMION.TOPX-RAY DIFFRACTION | 4 | GLYCEROL.PARAMGLYCEROL.TOP | | | | | | | |
|
---|