6Z96

[4Fe-4S]-dependent thiouracil desulfidase TudS (DUF523Vcz) soaked with 4-thiouracil (12.65 keV, 7.125 keV (Fe-SAD) and 6.5 keV (S-SAD) data)

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-05
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98011
Spacegroup name	C 1 2 1
Unit cell lengths	134.666, 85.776, 39.515
Unit cell angles	90.00, 94.10, 90.00

Refinement procedure

Resolution	39.690 - 1.327
R-factor	0.1661
Rwork	0.165
R-free	0.18400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6z92
RMSD bond length	0.008
RMSD bond angle	0.960
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]	39.690	1.500
High resolution limit [Å]	1.330	1.330
Rmerge	0.077	1.151
Rmeas	0.083	1.260
Number of reflections	69773	3489
<I/σ(I)>	12.2	1.5
Completeness [%]	92.2
Redundancy	6.8	6
CC(1/2)	0.998	0.548

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