7EFL

Crystal structure of the gastric proton pump K791S 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	2018-11-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	104.970, 104.970, 369.940
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.290 - 3.400
R-factor	0.2329
Rwork	0.230
R-free	0.28890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ylv
RMSD bond length	0.012
RMSD bond angle	1.338
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER (1.19_4092)
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.290	3.500
High resolution limit [Å]	3.400	3.400
Rmerge	0.165	2.480
Rpim	0.039	0.548
Number of reflections	33564	3274
<I/σ(I)>	12.4
Completeness [%]	99.8	99.8
Redundancy	20	21.1
CC(1/2)	0.990	0.790

Crystallization Conditions

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