7O8F

NmHR dark state structure determined by serial femtosecond crystallography

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	2019-09-20
Detector	PSI JUNGFRAU 16M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	104.480, 51.180, 78.330
Unit cell angles	90.00, 131.78, 90.00

Refinement procedure

Resolution	13.450 - 1.450
R-factor	0.1715
Rwork	0.171
R-free	0.19100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5b2n
Data reduction software	CrystFEL (v0.8.0)
Data scaling software	CrystFEL (v0.8.0)
Phasing software	PHASER
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	13.500	1.480
High resolution limit [Å]	1.450	1.450
Number of reflections	55816	5580
<I/σ(I)>	7.2
Completeness [%]	100.0
Redundancy	364
CC(1/2)	0.990	0.550

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	4.5	293	50 mM sodium acetate (pH 4.5), 150 mM MgCl2, 100 mM NaCl, 34% PEG400