3R7K

Crystal structure of a probable acyl CoA dehydrogenase from Mycobacterium abscessus ATCC 19977 / DSM 44196

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2011-03-07
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	85.250, 121.120, 172.090
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.520 - 2.500
R-factor	0.212
Rwork	0.208
R-free	0.25900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3oib
RMSD bond length	0.016
RMSD bond angle	1.588
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.520	49.520	2.560
High resolution limit [Å]	2.500	11.180	2.500
Rmerge	0.084	0.038	0.644
Number of reflections	62349	774	4550
<I/σ(I)>	10.96	21.5	2.3
Completeness [%]	99.9	96.1	100
Redundancy	5.2		5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	290	Internal tracking number 220102B12 JCSG screen condition B12: 20% PEG3350, 0.2 M potassium citrate. MyabA.00247.g.A1 PS 00948 at 39.2 mg/ml, pH 7.0, vapor diffusion, sitting drop, temperature 290K