6KQI
Structure of an allosteric modulator bound to the CB1 cannabinoid receptor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-D |
Synchrotron site | APS |
Beamline | 23-ID-D |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-10-03 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.033 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.342, 167.940, 41.526 |
Unit cell angles | 90.00, 91.39, 90.00 |
Refinement procedure
Resolution | 33.345 - 3.245 |
R-factor | 0.2376 |
Rwork | 0.229 |
R-free | 0.31200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5u09 |
RMSD bond length | 0.003 |
RMSD bond angle | 0.603 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 3.370 |
High resolution limit [Å] | 3.245 | 7.000 | 3.250 |
Rmerge | 0.192 | 0.087 | 1.155 |
Rmeas | 0.222 | 0.101 | 1.350 |
Rpim | 0.108 | 0.048 | 0.677 |
Number of reflections | 8201 | 731 | 830 |
<I/σ(I)> | 4.7 | ||
Completeness [%] | 92.5 | 80.4 | 94.7 |
Redundancy | 3.5 | 3.5 | 3.2 |
CC(1/2) | 0.970 | 0.974 | 0.437 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | LIPIDIC CUBIC PHASE | 6 | 293 | 33% PEG 400, 100mM Sodium Cacodylate pH 6.0, 100mM Sodium Malonate |