5U2H

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-08-14
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9791
Spacegroup name	P 21 3
Unit cell lengths	167.618, 167.618, 167.618
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.387 - 3.903
R-factor	0.3372
Rwork	0.334
R-free	0.38560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	A804598 bound P2X7
RMSD bond length	0.001
RMSD bond angle	0.484
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.390	48.390	4.360
High resolution limit [Å]	3.900	8.730	3.900
Rmerge	0.115	0.028	1.062
Rmeas	0.122
Rpim	0.039
Total number of observations	145035
Number of reflections	14545
<I/σ(I)>	15.4
Completeness [%]	99.9	99.4	99.9
Redundancy	10	9.1	10.3
CC(1/2)	1.000	1.000	0.877

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	33% PEG 400, 100 mM MES (pH 6.5), 100 mM NaCl, 5% Glycerol, and 1 mM A804598