3UPT

Crystal structure of a transketolase from Burkholderia pseudomallei bound to TPP, calcium and ribose-5-phosphate

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	2011-11-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97740
Spacegroup name	P 41 21 2
Unit cell lengths	146.980, 146.980, 142.870
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.400
R-factor	0.1534
Rwork	0.151
R-free	0.20010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3uk1
RMSD bond length	0.012
RMSD bond angle	1.464
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.460
High resolution limit [Å]	2.400	10.730	2.400
Rmerge	0.152	0.036	0.558
Number of reflections	61439	663	4471
<I/σ(I)>	17.52	51.1	4.92
Completeness [%]	99.7	82.1	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	ButhA.01294.a.A1 at 38 mg/mL with 5 mM TPP, 5 mM ribose-5-phosphate, 5 mM CaCl2 against PACT screen condition G2, 0.2 M NaBr, 0.1 M BisTris propane pH 7.5, 20% PEG 3350 cryo-protected with crystallant, compounds and 25% ethylene glycol; crystal tracking ID 227593g2, VAPOR DIFFUSION, SITTING DROP, temperature 289K