9TK7

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9794
Spacegroup name	P 31 2 1
Unit cell lengths	124.143, 124.143, 66.279
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	53.760 - 1.500
R-factor	0.1142
Rwork	0.113
R-free	0.13920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.050
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]	66.280	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.081
Number of reflections	93985	4591
<I/σ(I)>	21.9
Completeness [%]	100.0
Redundancy	20
CC(1/2)	1.000	0.772

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	20 % PEG 8000, 0.2 M (NH4)2SO4 and 0.1 M HEPES pH 7.0