8OY9

Time-resolved SFX structure of the class II photolyase complexed with a thymine dimer (1 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 - 2.240
R-factor	0.3156
Rwork	0.312
R-free	0.38330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.088
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	6.068	2.278
High resolution limit [Å]	2.240	4.822	2.240
Total number of observations	63315915
Number of reflections	68821	3528	3424
<I/σ(I)>	9.496358	27.16	0.65
Completeness [%]	100.0	100	100
Redundancy	920.008646	2756.4	86
CC(1/2)	0.989	0.993	0.393

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