6KSA

Crystal Structure of E447A Acyl-CoA Dehydrogenase FadE5 mutant from Mycobacteria smegmatis in complex with C18CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-01
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9785
Spacegroup name	P 21 21 2
Unit cell lengths	97.934, 206.586, 74.064
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.683 - 1.768
R-factor	0.1499
Rwork	0.149
R-free	0.17140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.204
Data reduction software	HKL-3000
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	1.800
High resolution limit [Å]	1.768	4.800	1.770
Rmerge	0.124	0.034	0.869
Rmeas	0.136	0.037	0.977
Rpim	0.056	0.015	0.436
Number of reflections	147197	7820	7221
<I/σ(I)>	4.8
Completeness [%]	99.9	99.7	99.6
Redundancy	5.6	5.4	4.7
CC(1/2)		0.998	0.611

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