6MR6

E. coli cysteine desulfurase SufS H55A 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	2018-06-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 43 21 2
Unit cell lengths	127.016, 127.016, 133.687
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.907 - 2.019
R-factor	0.186
Rwork	0.186
R-free	0.20150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jf9
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.14_3211)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.050
High resolution limit [Å]	2.019	5.480	2.020
Rmerge	0.126	0.045	1.135
Rmeas	0.136	0.049	1.231
Rpim	0.050	0.018	0.463
Number of reflections	69593	3519	3450
<I/σ(I)>	9
Completeness [%]	96.5	89.7	97.2
Redundancy	6.3	6.6	6
CC(1/2)		0.997	0.599

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