6Z92

[4Fe-4S]-dependent thiouracil desulfidase TudS (DUF523Vcz) solved by Fe-SAD phasing

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	2019-06-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97856
Spacegroup name	C 1 2 1
Unit cell lengths	133.280, 85.911, 39.565
Unit cell angles	90.00, 93.64, 90.00

Refinement procedure

Resolution	66.510 - 2.067
R-factor	0.196
Rwork	0.195
R-free	0.22040
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	0.920
Data reduction software	XDS (Mar 15, 2019 (BUILT 20190315))
Data scaling software	STARANISO (2.2.15)
Phasing software	autoSHARP (autoSHARP_2018)
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.510	2.300
High resolution limit [Å]	2.070	2.070
Rmerge	0.143	1.260
Rmeas	0.161	1.421
Number of reflections	18594	4189
<I/σ(I)>	7.6	1.4
Completeness [%]	89.8	41.9
Redundancy	4.5	4.5
CC(1/2)	0.991	0.310

Crystallization Conditions

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