8SAP

Crystal structure of class III lanthipeptide synthetase ThurKC

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	2020-11-30
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.12706
Spacegroup name	P 1 21 1
Unit cell lengths	55.296, 230.230, 84.383
Unit cell angles	90.00, 100.62, 90.00

Refinement procedure

Resolution	115.115 - 2.520
Rwork	0.189
R-free	0.25030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.239
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	CRANK2
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	115.115	2.528
High resolution limit [Å]	2.520	2.520
Rmerge	0.067	0.824
Rmeas	0.075
Number of reflections	68899	698
<I/σ(I)>	12.4	2.1
Completeness [%]	98.9
Redundancy	4.7
CC(1/2)	0.998	0.829

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		282.15	18% (w/v) PEG 3350, 100 mM Bis tris propane/ hydrochloric acid pH 7.5, 200 mM sodium fluoride, and 3% 2-propanol