6LQ4

Crystal Structure of E447A Acyl-CoA Dehydrogenase FadE5 mutant from Mycobacteria smegmatis in complex with C14CoA

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	2019-11-17
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9785
Spacegroup name	P 21 21 2
Unit cell lengths	97.972, 206.435, 74.041
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.647 - 2.400
R-factor	0.1634
Rwork	0.161
R-free	0.20320
Structure solution method	FOURIER SYNTHESIS
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	FFT
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.647	19.647	2.460
High resolution limit [Å]	2.400	10.730	2.400
Rmerge	0.205	0.058	0.731
Rmeas	0.213	0.061	0.760
Total number of observations	796163
Number of reflections	59495	649	4361
<I/σ(I)>	12.65	34.95	3.88
Completeness [%]	99.7	81.7	100
Redundancy	13.382	12.743	13.341
CC(1/2)	0.995	0.999	0.925

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