6O13

E. coli cysteine desulfurase SufS H123A with a Cys-ketimine 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	2018-11-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 43 21 2
Unit cell lengths	126.012, 126.012, 137.214
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.354 - 2.203
R-factor	0.1877
Rwork	0.187
R-free	0.19860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jf9
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	56.354	56.354	2.340
High resolution limit [Å]	2.200	6.590	2.200
Rmerge	0.113	0.066	2.048
Rmeas	0.117	0.068	2.119
Total number of observations	835082
Number of reflections	56346	2310	8939
<I/σ(I)>	12.71	33.08	1.14
Completeness [%]	99.9	99.7	99.5
Redundancy	14.821	13.28	15.096
CC(1/2)	0.998	0.998	0.610

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