9QZA

Room temperature fragment screening of soluble epoxide hydrolase by serial crystallography

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	298
Detector technology	PIXEL
Collection date	2023-04-01
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	0.98
Spacegroup name	P 65 2 2
Unit cell lengths	94.280, 94.280, 247.350
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.610 - 1.930
R-factor	0.1924
Rwork	0.191
R-free	0.22410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.940
Data reduction software	CrystFEL
Data scaling software	CrystFEL
Phasing software	autoBUSTER (2.11.8)
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.770	1.960
High resolution limit [Å]	1.930	1.930
Number of reflections	49812	49783
<I/σ(I)>	4.68
Completeness [%]	100.0	100
Redundancy	51.67
CC(1/2)	0.970	0.440

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		298	42.5 PEG 3350, 0.1 M Li2SO4, 0.1M Tris-HCl pH 8.5