6JXH

K+-bound E2-MgF state of the gastric proton pump (Tyr799Trp)

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	2018-06-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	103.370, 103.370, 370.010
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.670 - 2.500
R-factor	0.2043
Rwork	0.201
R-free	0.25700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ylv
RMSD bond length	0.009
RMSD bond angle	1.214
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.000	2.600
High resolution limit [Å]	2.500	2.500
Number of reflections	69043	2135
<I/σ(I)>	20.18	0.93
Completeness [%]	85.7
Redundancy	10.2
CC(1/2)	0.990	0.590

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	10% glycerol, 20% PEG2000MME, 0.4 M KCl, 3% methylpentanediol, 5 mM beta-mercaptoethanol