6LQ3

Crystal Structure of E447A Acyl-CoA Dehydrogenase FadE5 mutant from Mycobacteria smegmatis in complex with C12CoA

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	98.009, 206.376, 73.953
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.946 - 2.500
R-factor	0.169
Rwork	0.167
R-free	0.20970
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]	19.946	19.946	2.560
High resolution limit [Å]	2.500	11.180	2.500
Rmerge	0.161	0.044	0.595
Rmeas	0.168	0.046	0.617
Total number of observations	703464
Number of reflections	52711	562	3859
<I/σ(I)>	15.49	43.74	4.74
Completeness [%]	99.7	79.7	100
Redundancy	13.346	12.372	13.751
CC(1/2)	0.997	0.999	0.943

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