6LPY

Crystal Structure of E447A Acyl-CoA Dehydrogenase FadE5 mutant from Mycobacteria smegmatis in complex with C4CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-10
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9785
Spacegroup name	P 21 21 2
Unit cell lengths	98.077, 206.705, 74.129
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.671 - 1.900
R-factor	0.1589
Rwork	0.157
R-free	0.20050
Structure solution method	FOURIER SYNTHESIS
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.671	19.671	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.130	0.034	0.991
Rmeas	0.135	0.035	1.029
Total number of observations	1597162
Number of reflections	119265	1380	8743
<I/σ(I)>	16.59	55.54	2.85
Completeness [%]	99.9	90.4	100
Redundancy	13.392	13.053	13.834
CC(1/2)	0.999	0.999	0.857

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7	298	0.1 M Hepes sodium (pH 7.0), 2% v/v PEG 400, 2 M (NH4)2SO4, 1 mM FAD and 1.2 mM C18CoA