6KS9

Crystal Structure of E447A Acyl-CoA Dehydrogenase FadE5 mutant from Mycobacteria smegmatis

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	2018-10-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.978
Spacegroup name	P 21 21 2
Unit cell lengths	97.692, 205.245, 73.936
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.846 - 2.001
R-factor	0.1688
Rwork	0.168
R-free	0.18850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.606
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.131	0.049	0.828
Rmeas	0.138	0.051	0.870
Rpim	0.041	0.015	0.267
Total number of observations	1119738
Number of reflections	100685	5391	4995
<I/σ(I)>	5
Completeness [%]	100.0	99.9	100
Redundancy	11.1	10.7	10.5
CC(1/2)		0.999	0.802

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, and 2 M (NH4)2SO4