9RDE

Crystal structure of the B. licheniformis bacitacin sythetase 3 cis-E-COM-C domains

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-03
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.979507
Spacegroup name	P 41
Unit cell lengths	147.749, 147.749, 66.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.420 - 3.290
R-factor	0.2395
Rwork	0.237
R-free	0.28160
Structure solution method	SAD
RMSD bond length	0.001
RMSD bond angle	0.407
Data reduction software	XDS (BUILT=20200417)
Data scaling software	XDS (BUILT=20200417)
Phasing software	AutoSol (1.20.1_4487)
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.420	3.480
High resolution limit [Å]	3.290	3.290
Rmeas	0.125	1.116
Rpim	0.047	0.453
Number of reflections	42422	6884
<I/σ(I)>	9.55	1.43
Completeness [%]	99.7	98.3
Redundancy	7.04	6.61
CC(1/2)	0.996	0.626

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.7	285	Molecular Dimensions MORPHEUS optimized 0.09 M halogens mix 0.1 M buffer mix 3 pH 8.7 36% precipitant mix 4