6TK4

Femtosecond to millisecond structural changes in a light-driven sodium pump: 1ns+16ns structure of KR2 with extrapolated, light and dark datasets

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SwissFEL ARAMIS BEAMLINE ESA
Synchrotron site	SwissFEL ARAMIS
Beamline	ESA
Temperature [K]	293
Detector technology	PIXEL
Collection date	2019-02-25
Detector	PSI JUNGFRAU 16M
Wavelength(s)	1.0
Spacegroup name	I 2 2 2
Unit cell lengths	41.540, 84.480, 235.560
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	12.348 - 2.250
R-factor	0.2694
Rwork	0.265
R-free	0.33180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3x3c
Data reduction software	CrystFEL (0.8.0)
Data scaling software	CrystFEL (0.8.0)
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	12.400	2.350
High resolution limit [Å]	2.250	2.250
Number of reflections	18073	1906
<I/σ(I)>	1
Completeness [%]	89.7
Redundancy	1
CC(1/2)	1.000	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	4.4	293	200 mM Sodium Acetate pH 4.4, 150 mM MgCl2, 35% PEG 200