5U1V

Crystal structure of the ATP-gated P2X7 ion channel bound to allosteric antagonist A804598

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	2015-07-10
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9774
Spacegroup name	I 21 3
Unit cell lengths	170.403, 170.403, 170.403
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.191 - 3.400
R-factor	0.2526
Rwork	0.250
R-free	0.27250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	A740003 bound P2X7
RMSD bond length	0.003
RMSD bond angle	0.696
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]	49.190	49.190	3.670
High resolution limit [Å]	3.400	9.000	3.400
Rmerge	0.151	0.072	1.267
Rmeas	0.160
Rpim	0.051
Total number of observations	115474
Number of reflections	11482
<I/σ(I)>	11
Completeness [%]	99.9	99.3	99.7
Redundancy	10.1	9.4	10
CC(1/2)	0.998	0.998	0.675

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 A804598