5U1Y

Crystal structure of the ATP-gated P2X7 ion channel bound to allosteric antagonist GW791343

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-06-24
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9782
Spacegroup name	I 21 3
Unit cell lengths	169.704, 169.704, 169.704
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.989 - 3.300
R-factor	0.2428
Rwork	0.239
R-free	0.27100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	A740003 bound P2X7
RMSD bond length	0.004
RMSD bond angle	0.672
Data scaling software	Aimless (0.5.1)
Phasing software	PHASER
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.990	48.990	3.560
High resolution limit [Å]	3.300	8.730	3.300
Rmerge	0.124	0.074	1.339
Rmeas	0.131
Rpim	0.042
Total number of observations	124999
Number of reflections	12394
<I/σ(I)>	12.4
Completeness [%]	99.9	99.4	99.8
Redundancy	10.1	9.5	10.2
CC(1/2)	0.997	0.997	0.690

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	100 mM HEPES or Tris (pH 6.0-7.5), 100 mM NaCl, 4% ethylene glycol, 15% glycerol, 27-32% PEG-400 or 31-36% PEG-300, 0.1 mg/mL lipid mixture (60% POPE, 20% POPG, and 20% cholesterol), and 1 mM GW791343