7D93

Crystal Structure of the Na+,K+-ATPase in the E2P state with bound Mg2+ and anthroylouabain (P2(1)2(1)2(1) 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	2020-07-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	115.620, 117.890, 494.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 3.650
R-factor	0.2355
Rwork	0.233
R-free	0.27420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6KPZ
RMSD bond length	0.005
RMSD bond angle	0.933
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	3.960
High resolution limit [Å]	3.650	3.650
Rmerge	0.119	1.240
Rmeas	0.127	1.381
Rpim	0.044	0.588
Number of reflections	35168	1758
<I/σ(I)>	8.5	1.5
Completeness [%]	46.3	11
Redundancy	7.7	5
CC(1/2)	0.997	0.105

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	288	125-150 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