9RMG

Soluble epoxide hydrolase in complex with AK191

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-05-10
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9762
Spacegroup name	I 1 2 1
Unit cell lengths	88.296, 79.850, 102.429
Unit cell angles	90.00, 94.99, 90.00

Refinement procedure

Resolution	64.010 - 2.100
R-factor	0.18448
Rwork	0.182
R-free	0.23095
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.560
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	69.690	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.121	1.026
Rmeas	0.131	1.105
Rpim	0.049	0.409
Total number of observations	292843	24206
Number of reflections	41484	3389
<I/σ(I)>	8.7	1.5
Completeness [%]	100.0
Redundancy	7.1	7.1
CC(1/2)	0.998	0.888

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	25% w/v PEG 3350, 0.1M Bis-Tris, pH 5.5