6KSB

Crystal Structure of E447A M130G Acyl-CoA Dehydrogenase FadE5 mutant from Mycobacteria smegmatis in complex with C16CoA

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	2018-12-24
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.978
Spacegroup name	P 21 21 2
Unit cell lengths	97.622, 199.096, 73.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.344 - 1.973
R-factor	0.1662
Rwork	0.164
R-free	0.19900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.182
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	2.000
High resolution limit [Å]	1.970	5.350	1.970
Rmerge	0.143	0.056	1.019
Rmeas	0.151	0.060	1.106
Rpim	0.048	0.019	0.412
Total number of observations	847026
Number of reflections	95062	5440	4448
<I/σ(I)>	4.9
Completeness [%]	93.5	99.9	88.6
Redundancy	8.9	9.4	6.2
CC(1/2)		0.998	0.633

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		289	0.8 M NaH2PO4/1.2 M K2HPO4, 0.1 M acetate (pH 4.5), 1 mM FAD and 1.2 mM C16CoA