ソフトウェア | 名称 | バージョン | 分類 |
---|
MAR345 | | データ収集 | SCALEPACK | | データスケーリング | X-PLOR | | モデル構築 | CNS | 1 | 精密化 | X-PLOR | | 位相決定 |
|
---|
精密化 | 構造決定の手法 : 分子置換 開始モデル: 1ECY with last ten residues deleted 解像度: 2→19.92 Å / Rfactor Rfree error: 0.008 / Data cutoff high absF: 593458.54 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / 交差検証法: THROUGHOUT / σ(F): 2 / σ(I): 1
| Rfactor![](img/lk-wikipe.gif) | 反射数 | %反射 | Selection details |
---|
Rfree![](img/lk-wikipe.gif) | 0.267 | 1174 | 10.2 % | RANDOM |
---|
Rwork![](img/lk-wikipe.gif) | 0.248 | - | - | - |
---|
obs | 0.248 | 11481 | 91.4 % | - |
---|
all | - | 12036 | - | - |
---|
|
---|
溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 71.32 Å2 / ksol: 0.523 e/Å3 |
---|
原子変位パラメータ | Biso mean: 42.7 Å2
| Baniso -1 | Baniso -2 | Baniso -3 |
---|
1- | -7.9 Å2 | 0 Å2 | 0 Å2 |
---|
2- | - | -7.9 Å2 | 0 Å2 |
---|
3- | - | - | 15.81 Å2 |
---|
|
---|
Refine analyze | | Free | Obs |
---|
Luzzati coordinate error | 0.32 Å | 0.29 Å |
---|
Luzzati d res low | - | 5 Å |
---|
Luzzati sigma a | 0.2 Å | 0.21 Å |
---|
|
---|
精密化ステップ | サイクル: LAST / 解像度: 2→19.92 Å
| タンパク質 | 核酸 | リガンド | 溶媒 | 全体 |
---|
原子数 | 1112 | 0 | 0 | 55 | 1167 |
---|
|
---|
拘束条件 | Refine-ID | タイプ | Dev ideal | Dev ideal target |
---|
X-RAY DIFFRACTION | c_bond_d0.007 | | 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_d26.2 | | X-RAY DIFFRACTION | c_dihedral_angle_d_na | | X-RAY DIFFRACTION | c_dihedral_angle_d_prot | | X-RAY DIFFRACTION | c_improper_angle_d0.85 | | X-RAY DIFFRACTION | c_improper_angle_d_na | | X-RAY DIFFRACTION | c_improper_angle_d_prot | | X-RAY DIFFRACTION | c_mcbond_it1.31 | 1.5 | X-RAY DIFFRACTION | c_mcangle_it2.22 | 2 | X-RAY DIFFRACTION | c_scbond_it1.83 | 2 | X-RAY DIFFRACTION | c_scangle_it2.81 | 2.5 | | | | | | | | | | | | | | | | | | | |
|
---|
LS精密化 シェル | 解像度: 2→2.13 Å / Rfactor Rfree error: 0.023 / Total num. of bins used: 6
| Rfactor | 反射数 | %反射 |
---|
Rfree | 0.284 | 152 | 9.3 % |
---|
Rwork | 0.271 | 1482 | - |
---|
obs | - | - | 80 % |
---|
|
---|
Xplor file | Refine-ID | Serial no | Param file | Topol file |
---|
X-RAY DIFFRACTION | 1 | PROTEIN_REP.PAPROTEIN.TOPX-RAY DIFFRACTION | 2 | WATER_REP.PARAWATER.TOPX-RAY DIFFRACTION | 3 | ION.PARAMION.TOP | | | | | |
|
---|
ソフトウェア | *PLUS 名称: CNS / バージョン: 1 / 分類: refinement |
---|
精密化 | *PLUS σ(F): 2 / % reflection Rfree: 10.2 % |
---|
溶媒の処理 | *PLUS |
---|
原子変位パラメータ | *PLUS Biso mean: 42.7 Å2 |
---|
拘束条件 | *PLUS Refine-ID | タイプ | Dev ideal | Dev ideal target |
---|
X-RAY DIFFRACTION | c_angle_deg1.4 | | X-RAY DIFFRACTION | c_dihedral_angle_d | | X-RAY DIFFRACTION | c_dihedral_angle_deg26.2 | | X-RAY DIFFRACTION | c_improper_angle_d | | X-RAY DIFFRACTION | c_improper_angle_deg0.85 | | X-RAY DIFFRACTION | c_mcbond_it | 1.5 | X-RAY DIFFRACTION | c_scbond_it | 2 | X-RAY DIFFRACTION | c_mcangle_it | 2 | X-RAY DIFFRACTION | c_scangle_it | 2.5 | | | | | | | | | |
|
---|
LS精密化 シェル | *PLUS Rfactor Rfree: 0.284 / % reflection Rfree: 9.3 % / Rfactor Rwork: 0.271 |
---|