3CEU

Crystal structure of thiamine phosphate pyrophosphorylase (BT_0647) from Bacteroides thetaiotaomicron. Northeast Structural Genomics Consortium target BtR268

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4A
Synchrotron site	NSLS
Beamline	X4A
Temperature [K]	100
Detector technology	CCD
Collection date	2008-02-20
Detector	ADSC QUANTUM 4
Wavelength(s)	0.97902
Spacegroup name	P 1
Unit cell lengths	46.252, 44.060, 56.041
Unit cell angles	83.88, 62.97, 86.65

Refinement procedure

Resolution	19.970 - 2.300
R-factor	0.197
Rwork	0.197
R-free	0.23200
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	1.100
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	SnB
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.061	0.200
Number of reflections	34307
<I/σ(I)>	13.95	3.96
Completeness [%]	96.3	96.9
Redundancy	1.9	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH UNDER OIL	6	277	Protein solution: 10 mM Tris-HCl pH 7.5, 100 mM Sodium chloride, 5 mM DTT. Precipitant solution: 100 mM MES pH 6.0, 20% PEG 8000, 100 mM Magnesium nitrate, MICROBATCH UNDER OIL, temperature 277K