8B24

Time-resolved structure of K+-dependent Na+-PPase from Thermotoga maritima 3600-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	83.108, 111.068, 105.419
Unit cell angles	90.00, 108.90, 90.00

Refinement procedure

Resolution	99.740 - 4.530
R-factor	0.3275
Rwork	0.326
R-free	0.36060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lzq D_1292125586
RMSD bond length	0.003
RMSD bond angle	0.636
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]	99.740	5.220
High resolution limit [Å]	4.530	4.530
Number of reflections	6063	303
<I/σ(I)>	10.1
Completeness [%]	87.8
Redundancy	7.2
CC(1/2)	0.995	0.537

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