7EFM

Crystal structure of the gastric proton pump K791S/E820D/Y340N in (BYK)E2BeF state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	80
Detector technology	PIXEL
Collection date	2019-11-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	104.690, 104.690, 368.020
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.150 - 3.200
R-factor	0.231
Rwork	0.228
R-free	0.29270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ylv
RMSD bond length	0.010
RMSD bond angle	1.334
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.150	3.300
High resolution limit [Å]	3.200	3.200
Rmerge	0.110	2.580
Rpim	0.026	0.570
Number of reflections	39699	2203
<I/σ(I)>	16.8	1.6
Completeness [%]	94.8	56.6
Redundancy	20.1	21.4
CC(1/2)	0.990	0.850

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	10% glycerol, 20% PEG 2000 MME, 0.2M RbCl, 3% methylpentanediol, 5mM beta-mercaptoethanol