6MR2

E. coli cysteine desulfurase SufS 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	127.036, 127.036, 134.499
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.812 - 2.404
R-factor	0.1691
Rwork	0.168
R-free	0.19120
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]	92.354	92.354	2.550
High resolution limit [Å]	2.400	7.190	2.400
Rmerge	0.116	0.051	1.111
Rmeas	0.126	0.055	1.200
Total number of observations	568412
Number of reflections	81505	3051	12860
<I/σ(I)>	10.94	32	1.38
Completeness [%]	99.6	99.9	97.7
Redundancy	6.974	7.254	6.98
CC(1/2)	0.997	0.998	0.646

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