5CGD
Structure of the human class C GPCR metabotropic glutamate receptor 5 transmembrane domain in complex with the negative allosteric modulator 3-chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile - (HTL14242)
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 | 2014-05-29 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.96861 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 143.574, 43.727, 81.862 |
| Unit cell angles | 90.00, 98.97, 90.00 |
Refinement procedure
| Resolution | 29.747 - 2.603 |
| R-factor | 0.244 |
| Rwork | 0.242 |
| R-free | 0.28530 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4oo9 |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.616 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 34.510 | 2.720 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.152 | 0.723 |
| Number of reflections | 14891 | |
| <I/σ(I)> | 7 | 2 |
| Completeness [%] | 95.3 | 96.5 |
| Redundancy | 3.3 | 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, |
