8Q9V

S-methylthiourocanate hydratase from Variovorax sp. RA8 in complex with NAD+ and imidazolone propionate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	P 32 1 2
Unit cell lengths	96.511, 96.511, 147.585
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.200 - 2.200
R-factor	0.1637
Rwork	0.162
R-free	0.20700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.730
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.200	2.279
High resolution limit [Å]	2.200	2.200
Number of reflections	80319	7880
<I/σ(I)>	8.89	1.58
Completeness [%]	100.0
Redundancy	1
CC(1/2)	0.996	0.628

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20 %w/v PEG 3350 0.2 M Na3 Cit 0.1 M BIS-TRIS prop 7.5 pH