8B21

Time-resolved structure of K+-dependent Na+-PPase from Thermotoga maritima 0-60-seconds post reaction initiation with Na+

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	2019-05-18
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9768
Spacegroup name	P 1 21 1
Unit cell lengths	84.022, 110.051, 107.405
Unit cell angles	90.00, 108.03, 90.00

Refinement procedure

Resolution	102.130 - 2.590
R-factor	0.2203
Rwork	0.220
R-free	0.23610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4av3
RMSD bond length	0.003
RMSD bond angle	0.564
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	102.130	2.890
High resolution limit [Å]	2.570	2.570
Number of reflections	37297	1868
<I/σ(I)>	12.2
Completeness [%]	93.8
Redundancy	48.1
CC(1/2)	0.996	0.519

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	60 mM Tris-HCl pH 8.0, 26% v/v PEG400, 175 mM KCl, 2.4 mM MgCl2, 2 mM K4PPi, 20 mM NaCl