6MRE

E. coli cysteine desulfurase SufS R92A with a cysteine persulfide 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	2018-03-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 43 21 2
Unit cell lengths	126.980, 126.980, 135.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.282 - 2.500
R-factor	0.179
Rwork	0.178
R-free	0.19900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jf9
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.14_3211)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.282	46.282	2.560
High resolution limit [Å]	2.500	11.180	2.500
Rmerge	0.149	0.049	1.567
Rmeas	0.156	0.051	1.636
Total number of observations	496623
Number of reflections	38840	519	2801
<I/σ(I)>	15.97	37.21	2.09
Completeness [%]	100.0	99.6	99.9
Redundancy	12.786	10.663	12.04
CC(1/2)	0.998	0.999	0.683

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	4-4.5 M sodium chloride, 100 mM MES