8SAO

Crystal structure of class III lanthipeptide synthetase ThurKC in complex with ThurA1 leader peptide

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	2019-06-08
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.00385
Spacegroup name	P 1 21 1
Unit cell lengths	81.028, 52.899, 233.417
Unit cell angles	90.00, 95.73, 90.00

Refinement procedure

Resolution	232.252 - 2.502
Rwork	0.246
R-free	0.30720
Structure solution method	SAD
RMSD bond length	0.004
RMSD bond angle	1.242
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]	232.300	2.510
High resolution limit [Å]	2.500	2.500
Rmerge	0.093	0.519
Rmeas	0.104
Number of reflections	66801	524
<I/σ(I)>	9.8
Completeness [%]	96.9
Redundancy	4.5
CC(1/2)	0.995	0.727

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		282.15	15% glycerol, 16% PEG 6000, 80 mM sodium cacodylate pH 6.5, 160 mM calcium acetate