6T88

Urocanate reductase in complex with imidazole propionate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	123.834, 123.834, 66.294
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.250 - 1.400
R-factor	0.1172
Rwork	0.116
R-free	0.14610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1d4c
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.14-3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.250	45.250	1.420
High resolution limit [Å]	1.400	7.670	1.400
Rmerge	0.116	0.051	1.657
Rmeas	0.119	0.052	1.696
Rpim	0.025	0.011	0.360
Total number of observations	2433789	16209	123759
Number of reflections	114880	781	5676
<I/σ(I)>	17.7	52.4	2.5
Completeness [%]	100.0	99.6	100
Redundancy	21.2	20.8	21.8
CC(1/2)	0.999	0.999	0.782

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	20 % PEG8000 0.2 M NH4Cl 0.1 M HEPES pH 7.0