8QL2

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

Replaces:  7YYQ

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	2020-09-20
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 - 1.700
R-factor	0.1619
Rwork	0.162
R-free	0.18080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.452
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	123960	12356
<I/σ(I)>	9.53	1.43
Completeness [%]	100.0	100
Redundancy	2089.8	1000.6
CC(1/2)	0.992	0.694

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)