6LQ7

Crystal Structure of E447A Acyl-CoA Dehydrogenase FadE5 mutant from Mycobacteria smegmatis in complex with C17CoA

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)	0.9875
Spacegroup name	P 21 21 2
Unit cell lengths	98.070, 206.769, 74.023
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.655 - 1.900
R-factor	0.1525
Rwork	0.150
R-free	0.19080
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]	19.655	19.655	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.155	0.037	1.283
Rmeas	0.161	0.038	1.333
Total number of observations	1604386
Number of reflections	118764	1380	8746
<I/σ(I)>	15.06	53.16	2.42
Completeness [%]	99.6	90.4	100
Redundancy	13.509	13.125	13.776
CC(1/2)	0.998	0.999	0.834

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		289	0.1 M Hepes sodium (pH 7.0), 2% v/v PEG 400, 2 M (NH4)2SO4, 1 mM FAD and 1.2 mM C17CoA