8B22

Time-resolved structure of K+-dependent Na+-PPase from Thermotoga maritima 300-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)	0.9762
Spacegroup name	P 1 21 1
Unit cell lengths	83.928, 110.626, 106.154
Unit cell angles	90.00, 108.26, 90.00

Refinement procedure

Resolution	79.700 - 3.980
R-factor	0.2357
Rwork	0.233
R-free	0.26530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	D_1292125586
RMSD bond length	0.003
RMSD bond angle	0.590
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]	100.810	4.090
High resolution limit [Å]	3.970	3.970
Number of reflections	14163	708
<I/σ(I)>	6.1
Completeness [%]	95.7
Redundancy	6.4
CC(1/2)	0.975	0.837

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