8Q9U

S-methylthiourocanate hydratase, variant R450A, from Variovorax sp. RA8 in complex with NAD+

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	2023-05-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00000
Spacegroup name	P 32 1 2
Unit cell lengths	95.947, 95.947, 147.818
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.270 - 2.000
R-factor	0.2421
Rwork	0.241
R-free	0.26850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.789
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]	49.270	2.050
High resolution limit [Å]	2.000	2.000
Number of reflections	1080243	78203
<I/σ(I)>	16.9
Completeness [%]	100.0
Redundancy	1
CC(1/2)	0.998	0.550

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M sodium sulfate 0.1 M Bis Tris propane, pH 7.5 20 % w/v PEG 3350