4L6S
PARP complexed with benzo[1,4]oxazin-3-one inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.3 |
| Synchrotron site | ALS |
| Beamline | 5.0.3 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-05-07 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9926 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 48.525, 93.045, 165.193 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.200 |
| R-factor | 0.16696 |
| Rwork | 0.164 |
| R-free | 0.23402 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.567 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.7.0025) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.200 |
| High resolution limit [Å] | 2.150 | 2.150 |
| Number of reflections | 35669 | |
| Completeness [%] | 89.7 | 48.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 1.4M tri-sodium citrate, 0.1M HEPES , pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
