8B23

Time-resolved structure of K+-dependent Na+-PPase from Thermotoga maritima 600-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)	0.976
Spacegroup name	P 1 21 1
Unit cell lengths	83.327, 111.552, 106.217
Unit cell angles	90.00, 109.05, 90.00

Refinement procedure

Resolution	100.400 - 3.840
R-factor	0.3357
Rwork	0.334
R-free	0.36340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lzq D_1292125586
RMSD bond length	0.003
RMSD bond angle	0.725
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]	100.400	4.170
High resolution limit [Å]	3.840	3.840
Rmerge	0.165	0.779
Number of reflections	13078	654
<I/σ(I)>	4.4
Completeness [%]	90.7
Redundancy	6.5
CC(1/2)	0.965	0.646

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