7Z04

10 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	119.000, 119.150, 498.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 7.500
R-factor	0.3062
Rwork	0.302
R-free	0.33800
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]	25.000	48.980	7.700
High resolution limit [Å]	7.500	33.550	7.500
Rmerge	0.301	0.053	2.659
Rmeas	0.313	0.058	2.772
Total number of observations	134354
Number of reflections	9614	84	699
<I/σ(I)>	7.78	17.01	1.43
Completeness [%]	99.4	61.8	99.3
Redundancy	13.975	5.821	12.803
CC(1/2)	1.000	1.000	0.588

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	288.15	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