4ZZX
Structure of PARP2 catalytic domain bound to an isoindolinone inhibitor
Experimental procedure
| 実験手法 | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 21 21 21 |
| 格子定数 [Å] | 72.460, 72.740, 141.340 |
| 格子定数 [度] | 90.00, 90.00, 90.00 |
精密化法
| 残基 | 30.670 - 1.650 |
| R因子 | 0.21434 |
| Rwork | 0.213 |
| R-free | 0.24410 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3kcz |
| 結合長の平均二乗偏差(RMSD) [Å] | 0.008 |
| 結合角の平均二乗偏差(RMSD) [度] | 1.298 |
| 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) | 40.000 | 1.740 |
| 分解能 [Å] (高) | 1.650 | 1.650 |
| Rmerge_l_obs | 0.080 | |
| 独立反射数 | 89473 | |
| <I/σ(I)> | 0.37 | |
| 完全性 [%] | 99.6 | 99.5 |
| 冗長性 | 3.7 |
結晶化条件
| 結晶ID | 方法 | pH | 温度 | 溶液条件 |
| 1 | 277 | 25% PEG4000, 0.2M MAGNESIUM CHLORIDE, 0.1 M TRIS PH 8.5, 277K |
