6LQ5

Crystal Structure of E447A Acyl-CoA Dehydrogenase FadE5 mutant from Mycobacteria smegmatis in complex with C16CoA

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	98.206, 206.793, 74.071
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.665 - 1.900
R-factor	0.1563
Rwork	0.154
R-free	0.20200
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]	19.665	19.665	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.155	0.031	1.267
Rmeas	0.161	0.032	1.315
Total number of observations	1603427
Number of reflections	119380	1382	8748
<I/σ(I)>	14.63	55.17	2.27
Completeness [%]	99.9	90.5	100
Redundancy	13.431	12.992	13.877
CC(1/2)	0.998	1.000	0.804

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