6ZW9

[4Fe-4S]-dependent thiouracil desulfidase TudS (DUF523Vcz) soaked with 4-thiouracil (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	2019-10-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.90745
Spacegroup name	C 1 2 1
Unit cell lengths	136.165, 85.519, 39.576
Unit cell angles	90.00, 94.01, 90.00

Refinement procedure

Resolution	24.120 - 1.759
R-factor	0.1689
Rwork	0.168
R-free	0.18850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6z92
RMSD bond length	0.008
RMSD bond angle	0.910
Data reduction software	XDS (Mar 15,2019 (BUILT 20190806))
Data scaling software	STARANISO (2.2.19)
Phasing software	BUSTER (2.10.3)
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.760	1.840
High resolution limit [Å]	1.759	1.760
Rmerge	0.081	0.253
Rmeas	0.086	0.283
Number of reflections	39587	1978
<I/σ(I)>	18.9
Completeness [%]	91.2	40.4
Redundancy	9.6	4.6
CC(1/2)	0.997	0.955

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	5.5	293	Anaeroby, 10 mM MgCl2, 0.1 M MES, pH 5.5, 7-9% PEG 6000