6MRH

E. coli cysteine desulfurase SufS E96A 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	125.974, 125.974, 136.952
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.506 - 2.020
R-factor	0.1945
Rwork	0.194
R-free	0.21180
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]	2.020	5.480	2.020
Rmerge	0.096	0.048	1.401
Rmeas	0.104	0.052	1.516
Rpim	0.037	0.019	0.567
Number of reflections	72610	3945	3248
<I/σ(I)>	8.4
Completeness [%]	99.4	99.6	90.5
Redundancy	7.6	7	7
CC(1/2)		0.998	0.497

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