8JBM

Crystal structure of Na+,K+-ATPase in the E1.Mn2+ state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	196.984, 74.426, 162.976
Unit cell angles	90.00, 116.33, 90.00

Refinement procedure

Resolution	12.000 - 2.900
R-factor	0.2263
Rwork	0.224
R-free	0.27770
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.794
Data reduction software	HKL-2000
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.990
High resolution limit [Å]	2.900	2.900
Rmerge	0.107	0.382
Number of reflections	54809	218
<I/σ(I)>	7.26	1.17
Completeness [%]	58.0	2.6
Redundancy	1.5	1.2
CC(1/2)	0.987	0.502

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	283	285 mM NaCl, 25 mM MgCl2, 15.4% (w/v) PEG2000MME, 7% (w/v) glycerol, 5 mM GSH, 0.1 mM DTT and 1 mg/ml butylhydroxytoluen, 100 mM MES