7WYS

Crystal structures of Na+,K+-ATPase in complex with istaroxime

Replaces:  7EVXReplaces:  6KPYReplaces:  7DDG

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	2015-12-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	115.109, 117.470, 491.339
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.980 - 3.710
R-factor	0.1947
Rwork	0.193
R-free	0.23790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6KPU
RMSD bond length	0.006
RMSD bond angle	0.948
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.820
High resolution limit [Å]	3.700	3.700
Rmerge	0.097	0.358
Number of reflections	25988	60
<I/σ(I)>	11.2
Completeness [%]	35.9
Redundancy	11.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.1	288	175mM MgCl2, 18% (w/v) PEG 2000 MME, 10% (w/v) glycerol, 5mM GSH, 0.1mM DTT, 1mg/ml butylhydroxytoluen, 100mM MES