5HA9
Crystal structure-based design and disovery of a novel PARP1 antiagonist (BL-PA10) that induces apoptosis and inhibits metastasis in triple negative breast cancer
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U |
| Synchrotron site | SSRF |
| Beamline | BL17U |
| Temperature [K] | 193 |
| Detector technology | CCD |
| Collection date | 2015-01-23 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.006323 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 48.000, 92.431, 162.932 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 4.010 |
| R-factor | 0.2475 |
| Rwork | 0.242 |
| R-free | 0.35780 |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.868 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 4.070 |
| High resolution limit [Å] | 4.000 | 10.820 | 4.000 |
| Rmerge | 0.212 | 0.086 | 0.398 |
| Total number of observations | 29162 | ||
| Number of reflections | 6434 | ||
| <I/σ(I)> | 6.2 | ||
| Completeness [%] | 99.1 | 93.8 | 100 |
| Redundancy | 4.5 | 3.8 | 4.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 291 | 2.1 M AMMONIUM SULFATE, 100mM TRIS |
