6MRI

E. coli cysteine desulfurase SufS E250A 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	125.730, 125.730, 138.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.675 - 2.620
R-factor	0.1867
Rwork	0.184
R-free	0.22000
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]	60.675	60.675	2.690
High resolution limit [Å]	2.620	11.720	2.620
Rmerge	0.157	0.049	0.697
Rmeas	0.169	0.052	0.757
Number of reflections	31408	391	2327
<I/σ(I)>	6.79	11.76	2.09
Completeness [%]	92.4	85.7	94.9
Redundancy	7.044	6.317	7.398
CC(1/2)	0.989	0.998	0.592

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