8QL3

Ultrafast structural transitions in an azobenzene photoswitch at near-atomic resolution: 233 fs structure

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	2020-09-18
Detector	PSI JUNGFRAU 16M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	74.530, 92.580, 83.990
Unit cell angles	90.00, 96.71, 90.00

Refinement procedure

Resolution	9.490 - 1.800
R-factor	0.2376
Rwork	0.237
R-free	0.27450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.509
Data reduction software	CrystFEL (0.9.0)
Data scaling software	CrystFEL (0.9.0)
Phasing software	PHENIX (1.20_4459)
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	11.090	1.760
High resolution limit [Å]	1.700	1.700
Number of reflections	123941	12354
<I/σ(I)>	3.4
Completeness [%]	100.0	100
Redundancy	193.2
CC(1/2)	0.950	0.154

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2M Ammonium sulfate, 0.1M Bis/Tris-methane pH=5.5, 21% PEG 3000 (m/v)