2OMK

Structure of the Bacteroides Thetaiotaomicron Thiamin Pyrophosphokinase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 5ID-B
Synchrotron site	APS
Beamline	5ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2006-04-17
Detector	MARRESEARCH
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	56.309, 66.084, 57.552
Unit cell angles	90.00, 99.90, 90.00

Refinement procedure

Resolution	30.000 - 1.800
R-factor	0.1664
Rwork	0.165
R-free	0.20025
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	1.094
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.000	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.071	0.300
Number of reflections	36873
<I/σ(I)>	23.7	5.5
Completeness [%]	94.8	67.1
Redundancy	6.9	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.7	295	0.05 M Potassium phosphate monobasic, 20 % w/v Polyethylene glycol 8000, pH 4.7, VAPOR DIFFUSION, SITTING DROP, temperature 295K
1	VAPOR DIFFUSION, SITTING DROP	4.7	295	0.05 M Potassium phosphate monobasic, 20 % w/v Polyethylene glycol 8000, pH 4.7, VAPOR DIFFUSION, SITTING DROP, temperature 295K
1	VAPOR DIFFUSION, SITTING DROP	4.7	295	0.05 M Potassium phosphate monobasic, 20 % w/v Polyethylene glycol 8000, pH 4.7, VAPOR DIFFUSION, SITTING DROP, temperature 295K