6Z94

[4Fe-4S]-dependent thiouracil desulfidase TudS (DUF523Vcz)(S-SAD data)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-03-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.90745
Spacegroup name	C 1 2 1
Unit cell lengths	133.759, 85.797, 39.444
Unit cell angles	90.00, 93.88, 90.00

Refinement procedure

Resolution	72.170 - 1.759
R-factor	0.1844
Rwork	0.183
R-free	0.20670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6z92
RMSD bond length	0.008
RMSD bond angle	0.910
Data reduction software	XDS (Jan 31, 2020 (BUILT 20200131))
Data scaling software	STARANISO (2.3.24)
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.170	1.915
High resolution limit [Å]	1.759	1.759
Rmerge	0.093	1.346
Rmeas	0.097	1.472
Number of reflections	30837	1542
<I/σ(I)>	15.3	1
Completeness [%]	86.3	43.5
Redundancy	12.6	6.1
CC(1/2)	0.999	0.486

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	Anaeroby, 10 mM MgCl2, 0.1 M MES, pH 5.5, 7-9% PEG 6000