7YZR

50 mM Rb+ soak of beryllium fluoride inhibited Na+,K+-ATPase, E2-BeFx (rigid body model)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.8141
Spacegroup name	P 21 21 21
Unit cell lengths	118.940, 118.920, 496.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.990 - 6.920
R-factor	0.2907
Rwork	0.289
R-free	0.30940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7qtv
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	24.990	30.930	7.100
High resolution limit [Å]	6.920	24.990	6.920
Rmerge	0.263	0.048	2.268
Rmeas	0.273	0.052	2.354
Total number of observations	171942
Number of reflections	12121	121	868
<I/σ(I)>	8.17	25.72	1.29
Completeness [%]	99.5	70.3	98.7
Redundancy	14.185	7.132	13.959
CC(1/2)	1.000	1.000	0.758

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	288	The protein sample was mixed in a 1:1 ratio with reservoir solution containing 16.5 % (wt/vol) polyethylene glycol 2000 monomethyl ether (PEG 2000 MME), 10 % (vol/vol) glycerol, 175 mM MgCl2, 150 mM NaCl, 20 mM HEPES/MES pH 6.2 and 2 mM DTT