8OYC

Time-resolved SFX structure of the class II photolyase complexed with a thymine dimer (100 microsecond timpeoint)

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	2022-07-02
Detector	PSI JUNGFRAU 16M
Wavelength(s)	1.035
Spacegroup name	P 21 21 21
Unit cell lengths	70.200, 117.760, 170.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.980 - 2.500
R-factor	0.3074
Rwork	0.304
R-free	0.37070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.068
Data reduction software	CrystFEL
Data scaling software	CrystFEL
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.980	6.766	2.543
High resolution limit [Å]	2.500	5.376	2.500
Total number of observations	36737548
Number of reflections	49740	2548	2435
<I/σ(I)>	14.772962	24.86	2.65
Completeness [%]	100.0	100	100
Redundancy	738.591637	1391.9	101.4
CC(1/2)	0.994	0.994	0.879

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		293	100 mM Amm sulfate, 100 mM Acetate pH 4.6, 4% PEG 4000, 10 mM Tris pH 7.5, 75 mM NaCl