8OY3

Time-resolved SFX structure of the class II photolyase complexed with a thymine dimer (3 picosecond pump-probe delay)

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	31.290 - 2.160
R-factor	0.2763
Rwork	0.273
R-free	0.33520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.074
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]	31.290	5.851	2.197
High resolution limit [Å]	2.160	4.649	2.160
Total number of observations	105150193
Number of reflections	75809	3935	3114
<I/σ(I)>	15.996742	38.68	0.65
Completeness [%]	98.9	100	82.01
Redundancy	1387.041024	3294.3	6.8
CC(1/2)	0.997	0.997	0.451

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