5WGG

Structural Insights into Thioether Bond Formation in the Biosynthesis of Sactipeptides

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-21
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0781
Spacegroup name	P 21 21 2
Unit cell lengths	68.917, 153.766, 51.822
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.694 - 2.036
R-factor	0.1908
Rwork	0.189
R-free	0.22500
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.509
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	autoSHARP
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.090
High resolution limit [Å]	2.050	5.550	2.050
Rmerge	0.068	0.055	0.498
Rmeas	0.076	0.062	0.574
Rpim	0.035	0.027	0.279
Total number of observations	158323
Number of reflections	35412		1725
<I/σ(I)>	11.3
Completeness [%]	98.8	99.2	98.1
Redundancy	4.5	4.9	3.9
CC(1/2)		0.996	0.820

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	0.1M Tris-HCl 0.2M calcium acetate, 20% polyethylene glycol 3,000