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, |