4ZZZ
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 ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC CCD |
| Spacegroup name | C 1 2 1 |
| 格子定数 [Å] | 179.900, 54.050, 92.760 |
| 格子定数 [度] | 90.00, 113.79, 90.00 |
精密化法
| 残基 | 30.000 - 1.900 |
| R因子 | 0.23022 |
| Rwork | 0.228 |
| R-free | 0.26455 |
| Structure solution method | MOLECULAR REPLACEMENT |
| 結合長の平均二乗偏差(RMSD) [Å] | 0.011 |
| 結合角の平均二乗偏差(RMSD) [度] | 1.519 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.6.0117) |
Quality characteristics
| Overall | Outer shell | |
| 分解能 [Å] (低) | 30.000 | 2.000 |
| 分解能 [Å] (高) | 1.900 | 1.900 |
| Rmerge_l_obs | 0.060 | 0.370 |
| 独立反射数 | 62636 | |
| <I/σ(I)> | 9.8 | 3.3 |
| 完全性 [%] | 97.0 | 97.7 |
| 冗長性 | 2.6 |
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 |
