7X20

Crystal structure of non gastric H,K-ATPase alpha2 in (K+)E2-AlF state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	77
Detector technology	PIXEL
Collection date	2020-06-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	75.970, 109.060, 267.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.060 - 3.300
R-factor	0.2671
Rwork	0.265
R-free	0.31600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jxh
RMSD bond length	0.011
RMSD bond angle	1.392
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.060	3.420
High resolution limit [Å]	3.300	3.300
Rmerge	0.049	0.830
Number of reflections	68181	6682
<I/σ(I)>	8.36
Completeness [%]	72.5
Redundancy	2
CC(1/2)	1.000	0.768

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	33% PEG 300, 50mM Glycine-NaOH pH 9.5, 100mM NaCl, 200mM KCl, 0.1mM AlCl3, 0.4mM NaF