6LQ1

Crystal Structure of E447A Acyl-CoA Dehydrogenase FadE5 mutant from Mycobacteria smegmatis in complex with C8CoA

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	98.295, 206.431, 74.152
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.668 - 2.800
R-factor	0.1784
Rwork	0.176
R-free	0.22610
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]	19.668	19.668	2.870
High resolution limit [Å]	2.800	12.520	2.800
Rmerge	0.199	0.072	0.495
Rmeas	0.207	0.075	0.518
Total number of observations	493628
Number of reflections	37912	366	2766
<I/σ(I)>	16.27	33.14	6.09
Completeness [%]	99.6	71.6	100
Redundancy	13.02	12.445	11.959
CC(1/2)	0.995	0.998	0.955

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