6D26
Crystal structure of the prostaglandin D2 receptor CRTH2 with fevipiprant
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-B |
| Synchrotron site | APS |
| Beamline | 23-ID-B |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-06-16 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 50.457, 61.710, 266.517 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.333 - 2.798 |
| R-factor | 0.252 |
| Rwork | 0.250 |
| R-free | 0.27960 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6c1q |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.594 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.000 | 30.000 | 2.850 |
| High resolution limit [Å] | 2.800 | 7.560 | 2.800 |
| Rmerge | 0.183 | 0.077 | 0.774 |
| Rmeas | 0.202 | 0.087 | 0.862 |
| Rpim | 0.083 | 0.038 | 0.367 |
| Total number of observations | 95491 | ||
| Number of reflections | 19625 | 1003 | 782 |
| <I/σ(I)> | 5.3 | ||
| Completeness [%] | 91.9 | 82.7 | 76.5 |
| Redundancy | 4.9 | 4.5 | 3.9 |
| CC(1/2) | 0.991 | 0.708 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | LIPIDIC CUBIC PHASE | 6.5 | 289 | 100 mM MES, pH 6.5, 100 mM ammonium sulfate, 30% PEG400, 2% P400, 1 mM succinic acid |
