5A00
Structure of human PARP1 catalytic domain bound to an isoindolinone inhibitor
Experimental procedure
実験手法 | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | CCD |
Spacegroup name | I 2 2 2 |
格子定数 [Å] | 49.083, 89.392, 193.187 |
格子定数 [度] | 90.00, 90.00, 90.00 |
精密化法
残基 | 30.000 - 2.750 |
R因子 | 0.20856 |
Rwork | 0.205 |
R-free | 0.27963 |
Structure solution method | MOLECULAR REPLACEMENT |
結合長の平均二乗偏差(RMSD) [Å] | 0.006 |
結合角の平均二乗偏差(RMSD) [度] | 1.099 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.6.0117) |
Quality characteristics
Overall | Outer shell | |
分解能 [Å] (低) | 30.000 | 2.900 |
分解能 [Å] (高) | 2.750 | 2.750 |
Rmerge_l_obs | 0.080 | 0.660 |
独立反射数 | 11464 | |
<I/σ(I)> | 15.9 | 3 |
完全性 [%] | 99.8 | 99.8 |
冗長性 | 7.1 | 7 |
結晶化条件
結晶ID | 方法 | pH | 温度 | 溶液条件 |
1 | 277 | 2M AMMONIUM SULFATE, 2% PEG400 0.1 M TRIS PH 8.0 TEMPERATURE 277K - |