4IV6

X-ray crystal structure of an isovaleryl-CoA dehydrogenase from Mycobacterium smegmatis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-10-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97740
Spacegroup name	P 41 21 2
Unit cell lengths	105.820, 105.820, 169.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.620 - 2.000
R-factor	0.1513
Rwork	0.149
R-free	0.18480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.441
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.104	0.028	0.551
Number of reflections	64445	789	4720
<I/σ(I)>	13.73	38.25	3.31
Completeness [%]	98.1	89.2	99.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	JCSG+ well B10: 0.2 M magnesium chloride, 0.1 M sodium cacodylate, pH 6.50, 50% PEG200, 21.63 mg/mL protein, VAPOR DIFFUSION, SITTING DROP, temperature 289K