6KSE

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

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	2018-12-25
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9785
Spacegroup name	P 1 21 1
Unit cell lengths	62.451, 147.597, 66.224
Unit cell angles	90.00, 93.09, 90.00

Refinement procedure

Resolution	49.249 - 1.998
R-factor	0.168
Rwork	0.166
R-free	0.20010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.685
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	2.030
High resolution limit [Å]	1.998	5.430	2.000
Rmerge	0.122	0.052	0.585
Rmeas	0.135	0.057	0.669
Rpim	0.056	0.023	0.315
Number of reflections	79391	4139	3271
<I/σ(I)>	5.2
Completeness [%]	98.2	100	81.6
Redundancy	5.6	6.1	3.8
CC(1/2)		0.997	0.772

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	5.5	298	20% (w/v) PEG 3350 and 2 M potassium nitrate