3UK2

The structure of Pantothenate synthetase from Burkholderia thailandensis

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	2011-10-28
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97857
Spacegroup name	I 2 3
Unit cell lengths	166.910, 166.910, 166.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.730 - 2.250
R-factor	0.1808
Rwork	0.178
R-free	0.22530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.495
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]	118.020		2.310
High resolution limit [Å]	2.250	10.060	2.250
Rmerge	0.080	0.022	0.471
Number of reflections	36697	439	2690
<I/σ(I)>	21.88	68.31	4.45
Completeness [%]	99.9	95.6	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	289	ButhA.00097.a 51.6 mg/ml, 0.1M MMT buffer, 25% PEG1500. Cryoprotection 25% ethylene glycol, pH 4.0, VAPOR DIFFUSION, SITTING DROP, temperature 289K