5YC8

Crystal structure of rationally thermostabilized M2 muscarinic acetylcholine receptor bound with NMS (Hg-derivative)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL32XU
Synchrotron site	SPring-8
Beamline	BL32XU
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-24
Detector	RAYONIX MX225-HS
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	46.520, 59.000, 89.220
Unit cell angles	90.00, 98.89, 90.00

Refinement procedure

Resolution	49.030 - 2.500
R-factor	0.2388
Rwork	0.237
R-free	0.27030
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5XBB
RMSD bond length	0.002
RMSD bond angle	0.491
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX (1.11.1_2575)
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.030	49.030	2.650
High resolution limit [Å]	2.500	7.430	2.500
Rmerge	0.487	0.096	4.979
Rmeas	0.508	0.100	5.197
Number of reflections	32428	1225	5182
<I/σ(I)>	7.27	27.96	1.06
Completeness [%]	100.0	99.5	99.9
Redundancy	12.491	12.571	12.103
CC(1/2)	0.990	0.997	0.438

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE		293	50mM MES-NaOH pH 6.2-7.0, 26-32% PEG300, 300~500mM Ammonium Fluoride, 1% 1,2,3-heptanetriol, 0.5mM NMS and 5% DMSO, 1mM HgCl2