5U1U

Crystal structure of the ATP-gated P2X7 ion channel bound to allosteric antagonist A740003

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2015-04-26
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9792
Spacegroup name	I 21 3
Unit cell lengths	169.566, 169.566, 169.566
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.318 - 3.604
R-factor	0.236
Rwork	0.233
R-free	0.26080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dw0
RMSD bond length	0.003
RMSD bond angle	0.661
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]	45.320	45.320	3.950
High resolution limit [Å]	3.600	8.830	3.600
Rmerge	0.228	0.036	1.243
Rmeas	0.239
Rpim	0.072
Total number of observations	105166
Number of reflections	9537
<I/σ(I)>	13
Completeness [%]	99.9	98.8	99.9
Redundancy	11	10.4	11.1
CC(1/2)	0.996	0.999	0.752

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 A740003