9TK6

Room temperature structure of urocanate reductase in complex with imidazole propionate 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	126.239, 126.239, 66.782
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.560 - 1.700
R-factor	0.1435
Rwork	0.143
R-free	0.16130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.801
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]	45.870	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.102	1.036
Number of reflections	67479	3561
<I/σ(I)>	12.7	2.2
Completeness [%]	100.0	100
Redundancy	10.2	10.2
CC(1/2)	0.999	0.798

Crystallization Conditions

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