9QZS

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]	293.15
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	94.880, 94.880, 246.770
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.070 - 2.040
R-factor	0.2079
Rwork	0.206
R-free	0.23990
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
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	123.420	2.050
High resolution limit [Å]	2.040	2.040
Number of reflections	42795	42730
<I/σ(I)>	4.94
Completeness [%]	100.0
Redundancy	129.5
CC(1/2)	0.960	0.640

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		293.15	42.5 % PEG3350, 0.1M Li2So4, 0.1 Tris-HCl (pH 8.5)