6LQ6

Crystal Structure of E447A Acyl-CoA Dehydrogenase FadE5 mutant from Mycobacteria smegmatis in complex with C20CoA

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	98.164, 206.572, 74.134
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.668 - 2.000
R-factor	0.1642
Rwork	0.162
R-free	0.20430
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	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.191	0.055	1.072
Rmeas	0.198	0.058	1.116
Total number of observations	1376920
Number of reflections	102493	1174	7510
<I/σ(I)>	11.54	33.23	2.59
Completeness [%]	99.9	89.1	100
Redundancy	13.434	12.156	12.777
CC(1/2)	0.997	0.999	0.841

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