6O12

E. coli cysteine desulfurase SufS H123A

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	127.280, 127.280, 134.163
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.402 - 2.050
R-factor	0.1951
Rwork	0.195
R-free	0.21590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jf9
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.090
High resolution limit [Å]	2.050	5.560	2.050
Rmerge	0.160	0.055	2.559
Rmeas	0.175	0.060	2.822
Rpim	0.068	0.023	1.167
Total number of observations	463185
Number of reflections	69256	3730	3408
<I/σ(I)>	6.2
Completeness [%]	99.8	98.6	99.8
Redundancy	6.7	6.2	6.1
CC(1/2)		0.997	0.457

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