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