5U1W

Crystal structure of the ATP-gated P2X7 ion channel bound to allosteric antagonist AZ10606120

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	170.736, 170.736, 170.736
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.631 - 3.501
R-factor	0.248
Rwork	0.245
R-free	0.26970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	A740003 bound P2X7
RMSD bond length	0.004
RMSD bond angle	0.662
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]	49.290	49.290	3.840
High resolution limit [Å]	3.500	8.580	3.500
Rmerge	0.169	0.063	1.671
Rmeas	0.178
Rpim	0.056
Total number of observations	107257
Number of reflections	10609
<I/σ(I)>	10.8
Completeness [%]	99.9	99.3	100
Redundancy	10.1	9.5	10.1
CC(1/2)	0.997	0.997	0.589

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 AZ10606120