8OYA

Time-resolved SFX structure of the class II photolyase complexed with a thymine dimer (10 microsecond 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 - 2.180
R-factor	0.311
Rwork	0.308
R-free	0.36970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.148
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]	31.790	5.907	2.218
High resolution limit [Å]	2.180	4.693	2.180
Total number of observations	82350699
Number of reflections	74026	3824	3243
<I/σ(I)>	14.225725	33.8	0.99
Completeness [%]	99.3	100	88.53
Redundancy	1112.456421	2646.8	8.8
CC(1/2)	0.996	0.996	0.387

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