3K94

Crystal Structure of Thiamin pyrophosphokinase from Geobacillus thermodenitrificans, Northeast Structural Genomics Consortium Target GtR2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X6A
Synchrotron site	NSLS
Beamline	X6A
Temperature [K]	100
Detector technology	CCD
Collection date	2009-10-03
Detector	ADSC QUANTUM 270
Wavelength(s)	0.9787
Spacegroup name	P 21 21 21
Unit cell lengths	68.422, 73.652, 82.657
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.353 - 2.101
R-factor	0.1802
Rwork	0.177
R-free	0.24170
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	1.077
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.5_2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.092	0.419
Number of reflections	46746
<I/σ(I)>	15.5	3.85
Completeness [%]	99.6	100
Redundancy	3.7	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	microbatch under oil	4.2	293	Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5) . Reservoir solution: 0.1M Na-citrate, 0.1M (NH4)2HPO4, 20% PEG 4000, microbatch under oil, temperature 293K