8CAV

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	2021-12-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918841
Spacegroup name	P 1 21 1
Unit cell lengths	84.370, 116.130, 97.410
Unit cell angles	90.00, 106.25, 90.00

Refinement procedure

Resolution	46.760 - 2.870
R-factor	0.2399
Rwork	0.237
R-free	0.29340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.872
Phasing software	PHENIX (1.17.1)
Refinement software	PHENIX (1.17.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.330	3.040
High resolution limit [Å]	2.870	2.870
Rmerge	0.200	0.148
Rmeas	0.286	0.166
Number of reflections	40774	6499
<I/σ(I)>	6.15	0.92
Completeness [%]	98.1
Redundancy	4.88
CC(1/2)	0.983	0.436

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	10.5	293	0.1 M CAPS pH 10.5, 40% MPD (condition E5 from JCSG screen, Molecular Dimensions, UK)