5NDD
Crystal structure of a thermostabilised human protease-activated receptor-2 (PAR2) in complex with AZ8838 at 2.8 angstrom resolution
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-06-05 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.96859 |
| Spacegroup name | P 1 |
| Unit cell lengths | 37.109, 62.264, 87.341 |
| Unit cell angles | 104.88, 90.88, 96.89 |
Refinement procedure
| Resolution | 34.336 - 2.801 |
| R-factor | 0.2244 |
| Rwork | 0.222 |
| R-free | 0.26390 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3vw7 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.631 |
| Data reduction software | XDS (2014) |
| Data scaling software | Aimless (0.2.17) |
| Phasing software | PHASER (2014) |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 34.340 | 2.950 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.134 | 0.633 |
| Rpim | 0.110 | 0.522 |
| Number of reflections | 17995 | 2671 |
| <I/σ(I)> | 6.5 | 1.7 |
| Completeness [%] | 97.5 | 98.9 |
| Redundancy | 3.4 | 3.4 |
| CC(1/2) | 0.989 | 0.692 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | LIPIDIC CUBIC PHASE | 5.8 | 293 | 0.1 M sodium citrate/citrate acid pH 5.5-6.2, 0.2 M ammonium phosphate dibasic, 38-43 % (w/v) PEG400 and 1 mM AZ8838 |
