ソフトウェア | 名称 | バージョン | 分類 |
---|
DENZO | | データ削減 | SCALEPACK | | データスケーリング | SOLVE | | 位相決定 | CNS | 1.1 | 精密化 |
|
---|
精密化 | 構造決定の手法: 単波長異常分散 / 解像度: 1.7→19.52 Å / Rfactor Rfree error: 0.005 / Data cutoff high absF: 191248.37 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 1 / 立体化学のターゲット値: Engh & Huber
| Rfactor | 反射数 | %反射 | Selection details |
---|
Rfree | 0.236 | 2640 | 4.9 % | RANDOM |
---|
Rwork | 0.203 | - | - | - |
---|
obs | 0.203 | 53748 | 82.2 % | - |
---|
all | - | 62531 | - | - |
---|
|
---|
溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 41.1938 Å2 / ksol: 0.357457 e/Å3 |
---|
原子変位パラメータ | Biso mean: 19.8 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | 3.95 Å2 | 0 Å2 | -0.95 Å2 |
---|
2- | - | -1.32 Å2 | 0 Å2 |
---|
3- | - | - | -2.62 Å2 |
---|
|
---|
Refine analyze | | Free | Obs |
---|
Luzzati coordinate error | 0.22 Å | 0.2 Å |
---|
Luzzati d res low | - | 5 Å |
---|
Luzzati sigma a | 0.14 Å | 0.16 Å |
---|
|
---|
精密化ステップ | サイクル: LAST / 解像度: 1.7→19.52 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 2092 | 0 | 0 | 243 | 2335 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal |
---|
X-RAY DIFFRACTION | c_bond_d0.005 | 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_deg1.3 | X-RAY DIFFRACTION | c_angle_deg_na | X-RAY DIFFRACTION | c_angle_deg_prot | X-RAY DIFFRACTION | c_dihedral_angle_d24.2 | X-RAY DIFFRACTION | c_dihedral_angle_d_na | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | X-RAY DIFFRACTION | c_improper_angle_d0.67 | 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: 1.7→1.81 Å / Rfactor Rfree error: 0.016 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.268 | 279 | 4.9 % |
---|
Rwork | 0.253 | 5452 | - |
---|
obs | - | - | 52.8 % |
---|
|
---|
Xplor file | Refine-ID | Serial no | Param file | Topol file |
---|
X-RAY DIFFRACTION | 1 | PROTEIN_REP.PARAMPROTEIN.TOPX-RAY DIFFRACTION | 2 | WATER_REP.PARAMWATER.TOP | | | |
|
---|