6O11

E. coli cysteine desulfurase SufS C364A with a Cys-aldimine intermediate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 42 21 2
Unit cell lengths	126.426, 126.426, 67.087
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.198 - 1.840
R-factor	0.1851
Rwork	0.184
R-free	0.21620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jf9
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3211)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	89.397	89.397	1.950
High resolution limit [Å]	1.840	5.510	1.840
Rmerge	0.082	0.064	1.867
Rmeas	0.085	0.067	2.000
Total number of observations	565938
Number of reflections	46852	1960	6782
<I/σ(I)>	15.51	38.76	0.76
Completeness [%]	98.2	99.7	89.1
Redundancy	12.079	11.414	7.525
CC(1/2)	0.999	0.997	0.496

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	20-30% w/v PEG3350, 0.1 M Tris-HCl, 0.2 M magnesium chloride