3VAV

Crystal structure of 3-methyl-2-oxobutanoate hydroxymethyltransferase from Burkholderia thailandensis

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	2011-12-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9774
Spacegroup name	P 1 21 1
Unit cell lengths	81.710, 174.750, 104.580
Unit cell angles	90.00, 108.71, 90.00

Refinement procedure

Resolution	50.000 - 1.800
R-factor	0.155
Rwork	0.154
R-free	0.18010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ez4
RMSD bond length	0.013
RMSD bond angle	1.326
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.070	0.016	0.452
Number of reflections	255864	2913	18851
<I/σ(I)>	23.86	84.94	4.31
Completeness [%]	99.9	99.1	99.8
Redundancy	7.4		7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289	ButhA.00112.a.A1 PW33325 at 38.6 mg/mL against PACT H2 0.2 M sodium bromide, 0.1 M Bis Tris propane pH 8.5, 20% PEG 3350, crystal tracking ID 225054h2, VAPOR DIFFUSION, SITTING DROP, temperature 289K