9TK3

Room temperature structure of urocanate reductase in complex with imidazole propionate and sulfate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	293
Detector technology	PIXEL
Collection date	2023-12-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	P 31 2 1
Unit cell lengths	126.265, 126.265, 66.782
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.990 - 1.930
R-factor	0.1479
Rwork	0.146
R-free	0.17630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.794
Data reduction software	AutoProcess
Data scaling software	AutoProcess
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.133	1.962
High resolution limit [Å]	1.929	1.929
Rmerge	0.200
Number of reflections	46321	2289
<I/σ(I)>	9
Completeness [%]	99.8
Redundancy	5.4
CC(1/2)	0.988	0.321

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	24% PEG 8000, 0.3 M (NH4)2SO4, 0.1 M HEPES pH 7.0