ソフトウェア | 名称 | バージョン | 分類 | NB |
---|
CNS | 1.1 | 精密化 | | DENZO | | データ削減 | | SCALEPACK | | データスケーリング | | CNS | | 位相決定 | |
|
---|
精密化 | 構造決定の手法 : difference fourier 開始モデル: 1HNN 解像度: 2.7→31.39 Å / Rfactor Rfree error: 0.006 / Occupancy max: 1 / Occupancy min: 0.5 / Data cutoff high absF: 1521446.24 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 0 / 立体化学のターゲット値: Engh & Huber
| Rfactor![](img/lk-wikipe.gif) | 反射数 | %反射 | Selection details |
---|
Rfree![](img/lk-wikipe.gif) | 0.268 | 2192 | 9.9 % | RANDOM |
---|
Rwork![](img/lk-wikipe.gif) | 0.232 | - | - | - |
---|
obs | 0.232 | 22075 | 91.4 % | - |
---|
all | - | 22075 | - | - |
---|
|
---|
溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 18.394 Å2 / ksol: 0.292118 e/Å3 |
---|
原子変位パラメータ | Biso mean: 46.3 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | 4.77 Å2 | 0 Å2 | 0 Å2 |
---|
2- | - | 4.77 Å2 | 0 Å2 |
---|
3- | - | - | -9.54 Å2 |
---|
|
---|
Refine Biso | クラス | Refine-ID | Treatment |
---|
polymerX-RAY DIFFRACTION | isotropicwaterX-RAY DIFFRACTION | isotropicnonpolymerX-RAY DIFFRACTION | isotropic | | | | | |
|
---|
Refine analyze | | Free | Obs |
---|
Luzzati coordinate error | 0.45 Å | 0.38 Å |
---|
Luzzati d res low | - | 5 Å |
---|
Luzzati sigma a | 0.71 Å | 0.6 Å |
---|
|
---|
精密化ステップ | サイクル: LAST / 解像度: 2.7→31.39 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 4065 | 0 | 74 | 56 | 4195 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target |
---|
X-RAY DIFFRACTION | c_bond_d0.008 | | 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_deg1.4 | | X-RAY DIFFRACTION | c_angle_deg_na | | X-RAY DIFFRACTION | c_angle_deg_prot | | X-RAY DIFFRACTION | c_dihedral_angle_d23.9 | | X-RAY DIFFRACTION | c_dihedral_angle_d_na | | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | | X-RAY DIFFRACTION | c_improper_angle_d1 | | X-RAY DIFFRACTION | c_improper_angle_d_na | | X-RAY DIFFRACTION | c_improper_angle_d_prot | | X-RAY DIFFRACTION | c_mcbond_it1.24 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it2.2 | 2 | X-RAY DIFFRACTION | c_scbond_it1.72 | 2 | X-RAY DIFFRACTION | c_scangle_it2.72 | 2.5 | | | | | | | | | | | | | | | | | | | |
|
---|
LS精密化 シェル | 解像度: 2.7→2.87 Å / Rfactor Rfree error: 0.022 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.402 | 333 | 10.4 % |
---|
Rwork | 0.375 | 2861 | - |
---|
obs | - | - | 81.2 % |
---|
|
---|
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 | IODO_JLM.PARIODO.TOPX-RAY DIFFRACTION | 4 | SAH_MOD2.PARSAH_MOD.TOP | | | | | | | |
|
---|
ソフトウェア | *PLUS 名称: CNS / 分類: refinement |
---|
精密化 | *PLUS 最高解像度: 2.7 Å / 最低解像度: 50 Å / % reflection Rfree: 10 % |
---|
溶媒の処理 | *PLUS |
---|
原子変位パラメータ | *PLUS |
---|
拘束条件 | *PLUS Refine-ID | タイプ | Dev ideal |
---|
X-RAY DIFFRACTION | c_angle_deg1.4 | X-RAY DIFFRACTION | c_dihedral_angle_d | X-RAY DIFFRACTION | c_dihedral_angle_deg23.9 | X-RAY DIFFRACTION | c_improper_angle_d | X-RAY DIFFRACTION | c_improper_angle_deg1 | | | | | |
|
---|