6KRI

Crystal Structure of Acyl-CoA Dehydrogenase FadE5 from Mycobacteria smegmatis with product released

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	2018-08-01
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	97.934, 205.903, 73.951
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.748 - 1.604
R-factor	0.1678
Rwork	0.167
R-free	0.19080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.883
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	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmerge	0.129	0.065	1.289
Rmeas	0.140	0.070	1.419
Rpim	0.054	0.027	0.587
Total number of observations	1263335
Number of reflections	194416	10270	9648
<I/σ(I)>	5
Completeness [%]	99.6	99.4	100
Redundancy	6.5	6.6	5.8
CC(1/2)		0.994	0.450

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	5.5	298	2M (NH4)2SO4, 2% (v/V) PEG400, 0.1M Acetate