5CGC
Structure of the human class C GPCR metabotropic glutamate receptor 5 transmembrane domain in complex with the negative allosteric modulator 3-chloro-4-fluoro-5-[6-(1H-pyrazol-1-yl)pyrimidin-4-yl]benzonitrile
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 200 |
| Detector technology | PIXEL |
| Collection date | 2014-05-22 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.96861 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 143.021, 43.818, 81.617 |
| Unit cell angles | 90.00, 99.20, 90.00 |
Refinement procedure
| Resolution | 29.735 - 3.101 |
| R-factor | 0.2364 |
| Rwork | 0.234 |
| R-free | 0.28670 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4oo9 |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.646 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.3.11) |
| Phasing software | PHASER (2.5.6) |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 32.800 | 3.310 |
| High resolution limit [Å] | 3.100 | 3.100 |
| Rmerge | 0.194 | 0.522 |
| Number of reflections | 8350 | |
| <I/σ(I)> | 7 | 2.4 |
| Completeness [%] | 91.4 | 93.4 |
| Redundancy | 3 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | LIPIDIC CUBIC PHASE | 6.8 | 293.1 | 24-34% V/V PEG400, 0.2 M AMMONIUM PHOSPHATE DIBASIC, 0.1 M MES, PH 6.8, |
