6LQ8

Crystal Structure of E447A Acyl-CoA Dehydrogenase FadE5 mutant from Mycobacteria smegmatis in complex with C22CoA

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)	0.9875
Spacegroup name	P 21 21 2
Unit cell lengths	98.082, 205.723, 74.185
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.650 - 1.850
R-factor	0.155
Rwork	0.153
R-free	0.19500
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]	19.650	19.650	1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.100	0.025	0.803
Rmeas	0.104	0.026	0.833
Total number of observations	1723599
Number of reflections	127408	1491	9249
<I/σ(I)>	21.69	72.48	3.89
Completeness [%]	99.0	91.1	98.5
Redundancy	13.528	13.025	14.075
CC(1/2)	0.999	1.000	0.905

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 C22CoA