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 |