9TK5

Room temperature structure of urocanate reductase in complex with urocanate in citrate condition

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	2024-05-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	P 31 2 1
Unit cell lengths	126.176, 126.176, 66.729
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.970 - 1.800
R-factor	0.1501
Rwork	0.149
R-free	0.16900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.800
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.840	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.120	1.116
Number of reflections	56836	3321
<I/σ(I)>	10.2
Completeness [%]	100.0
Redundancy	10.2
CC(1/2)	0.998	0.826

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	20 % PEG 8000, 0.2 M ammonium citrate, 0.1 M HEPES pH 7.0