5U1X

Crystal structure of the ATP-gated P2X7 ion channel bound to allosteric antagonist JNJ47965567

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 S 6M
Wavelength(s)	0.9774
Spacegroup name	I 21 3
Unit cell lengths	169.327, 169.327, 169.327
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.880 - 3.201
R-factor	0.2258
Rwork	0.222
R-free	0.26420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	A740003 bound P2X7
RMSD bond length	0.004
RMSD bond angle	0.725
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]	48.880	48.880	3.310
High resolution limit [Å]	3.100	8.770	3.100
Rmerge	0.134	0.102	1.206
Rmeas		0.109	1.272
Rpim		0.036	0.398
Total number of observations		6545	26981
Number of reflections	14815
<I/σ(I)>	12.1	24.9	2.2
Completeness [%]	100.0	99.3	100
Redundancy	10.1	9.4	10.1
CC(1/2)	0.996	0.995	0.759

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 JNJ-47965567