6UY5

E. coli cysteine desulfurase SufS with a spontaneously rotated beta-hairpin

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	2019-03-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	60.540, 115.740, 63.660
Unit cell angles	90.00, 114.47, 90.00

Refinement procedure

Resolution	32.253 - 1.501
R-factor	0.1972
Rwork	0.197
R-free	0.22060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdbid 1jf9
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.253	32.253	1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.064	0.023	1.273
Rmeas	0.077	0.027	1.519
Total number of observations	415026
Number of reflections	125851	1446	9275
<I/σ(I)>	10.92	38.85	0.9
Completeness [%]	99.0	98	99.2
Redundancy	3.298	3.337	3.347
CC(1/2)	0.998	0.999	0.303

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	0.2 M MgCl2, 0.1M Bis-Tris HCl pH 5.5, 23.3% w/v PEG3350