7D91

Crystal Structure of the Na+,K+-ATPase in the E2P state with bound Mg2+ (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	2019-01-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 43 21 2
Unit cell lengths	84.325, 84.325, 646.360
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	14.950 - 3.350
R-factor	0.2169
Rwork	0.215
R-free	0.25990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6KPU
RMSD bond length	0.006
RMSD bond angle	1.015
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]	30.000	3.400
High resolution limit [Å]	3.300	3.300
Rmerge	0.126	0.385
Rmeas	0.157	0.529
Rpim	0.095	0.361
Number of reflections	21591	144
<I/σ(I)>	9.33	1.41
Completeness [%]	58.4	4.8
Redundancy	2.6	1.2
CC(1/2)	0.973	0.595

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