7D92

Crystal Structure of the Na+,K+-ATPase in the E2P state with bound Mg2+ and anthroylouabain (P4(3)2(1)2 symmetry)

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	2020-07-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 43 21 2
Unit cell lengths	84.234, 84.234, 646.262
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	14.940 - 3.900
R-factor	0.2113
Rwork	0.209
R-free	0.25660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7d91
RMSD bond length	0.005
RMSD bond angle	0.877
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	4.010
High resolution limit [Å]	3.900	3.900
Rmerge	0.219	2.077
Rmeas	0.231	2.205
Rpim	0.070	0.727
Number of reflections	9668	105
<I/σ(I)>	11.85	1.05
Completeness [%]	41.5	6.2
Redundancy	10.8	8.9
CC(1/2)	0.999	0.269

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.1	288	175 mM MgCl2, 18% (w/v) PEG2000MME, 10% (w/v) glycerol, 5 mM GSH, 0.1 mM DTT and 1 mg/ml butylhydroxytoluen, 100 mM MES