4MQT

Structure of active human M2 muscarinic acetylcholine receptor bound to the agonist iperoxo and allosteric modulator LY2119620

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]	77
Detector technology	CCD
Collection date	2013-04-16
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.033
Spacegroup name	P 21 21 21
Unit cell lengths	59.032, 77.399, 163.822
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.000 - 3.700
R-factor	0.2547
Rwork	0.250
R-free	0.30140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mqs
RMSD bond length	0.004
RMSD bond angle	0.811
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1241))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.000	3.800
High resolution limit [Å]	3.700	3.700
Rmerge	0.195	0.605
Number of reflections	7871
Completeness [%]	93.0	80.1
Redundancy	4.8	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE		293	Reconstituted in 10:1 monoolein:cholesterol mix. Precipitant solution: 0.5 mM LY2119620, 10 - 20% PEG300, 100 mM HEPES pH 7.2 - 7.9, 1.2% 1,2,3-heptanetriol, and 20 - 80 mM EDTA pH 8.0, Lipidic cubic phase, temperature 293K