6LQ2

Crystal Structure of E447A Acyl-CoA Dehydrogenase FadE5 mutant from Mycobacteria smegmatis in complex with C10CoA

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	98.057, 206.854, 74.031
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.659 - 1.900
R-factor	0.1558
Rwork	0.154
R-free	0.19020
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]	19.659	19.659	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.129	0.028	0.898
Rmeas	0.134	0.029	0.932
Total number of observations	1600625
Number of reflections	119182	1381	8738
<I/σ(I)>	18.1	65.74	3.2
Completeness [%]	99.9	90.5	100
Redundancy	13.43	13.053	13.854
CC(1/2)	0.999	1.000	0.890

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