8CAR

Discovery of the lanthipeptide Curvocidin and structural insights into its trifunctional synthetase CuvL

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979568
Spacegroup name	P 65 2 2
Unit cell lengths	135.651, 135.651, 335.436
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.110 - 2.680
R-factor	0.2977
Rwork	0.297
R-free	0.33660
Structure solution method	SAD
RMSD bond length	0.004
RMSD bond angle	0.726
Data reduction software	XDS (v2.0)
Data scaling software	XSCALE (v2.0)
Phasing software	SHELX (v2019)
Refinement software	PHENIX (v1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	117.433	2.850
High resolution limit [Å]	2.680	2.680
Rmeas	0.227	0.672
Number of reflections	96250	15322
<I/σ(I)>	13.68	0.48
Completeness [%]	99.7	98.4
Redundancy	20	2
CC(1/2)	0.999	0.201

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.1 M NPS, 0.1 M buffer system 3 pH 8.5, 30% precipitant mixture 1 (condition C9 from Morpheus screen, Molecular Dimensions, UK)