6T87

Urocanate reductase in complex with urocanate

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	2019-03-02
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	123.705, 123.705, 66.300
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.227 - 1.560
R-factor	0.1152
Rwork	0.114
R-free	0.14570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1d4c
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.14-3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.230	45.230	1.590
High resolution limit [Å]	1.560	8.540	1.560
Rmerge	0.092	0.033	1.746
Rmeas	0.094	0.034	1.789
Rpim	0.021	0.008	0.389
Total number of observations	1681179	11115	84529
Number of reflections	83093	570	4052
<I/σ(I)>	20.2	67.1	2.1
Completeness [%]	100.0	99.5	100
Redundancy	20.2	19.5	20.9
CC(1/2)	1.000	1.000	0.756

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	27 % PEG8000 0.3 M (NH4)2SO4 0.1 M HEPES pH 7.0