3SMI
Human poly(ADP-ribose) polymerase 14 (Parp14/Artd8) - catalytic domain in complex with a quinazoline inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-08-21 |
| Detector | RAYONIX MX-225 |
| Wavelength(s) | 0.91841 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 40.565, 66.417, 145.146 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 33.670 - 2.400 |
| R-factor | 0.2137 |
| Rwork | 0.209 |
| R-free | 0.25230 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3goy |
| RMSD bond length | 0.277 |
| RMSD bond angle | 2.130 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.9.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.000 | 2.460 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.109 | 0.441 |
| Number of reflections | 16003 | |
| <I/σ(I)> | 12.6 | 3.8 |
| Completeness [%] | 99.8 | 99.9 |
| Redundancy | 4.4 | 4.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 25% PEG3350, 0.2M NaNO3, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
