7QTV

Beryllium fluoride form of the Na+,K+-ATPase (E2-BeFx)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-10-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	117.470, 118.080, 494.660
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.670 - 4.050
R-factor	0.2483
Rwork	0.246
R-free	0.28110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7d91
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.670	4.200
High resolution limit [Å]	4.050	4.050
Number of reflections	57347	4625
<I/σ(I)>	6.4	0.7
Completeness [%]	99.5	99.6
Redundancy	26.2
CC(1/2)	0.990	0.263

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	288.15	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. The crystals were dehydrated overnight at 4C against a 30 % PEG 2000 MME reservoir solution before flash-cooling.
1	VAPOR DIFFUSION, HANGING DROP	6.2	288.15	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. The crystals were dehydrated overnight at 4C against a 30 % PEG 2000 MME reservoir solution before flash-cooling.