3BHD

Crystal structure of human thiamine triphosphatase (THTPA)

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2007-09-13
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97915
Spacegroup name	P 1 21 1
Unit cell lengths	60.770, 46.810, 71.870
Unit cell angles	90.00, 113.97, 90.00

Refinement procedure

Resolution	19.960 - 1.500
R-factor	0.17774
Rwork	0.176
R-free	0.20117
Structure solution method	SAD
RMSD bond length	0.014
RMSD bond angle	1.605
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.600
High resolution limit [Å]	1.500	1.500
Rmerge	0.061	0.421
Number of reflections	115663
<I/σ(I)>	13.79	3.1
Completeness [%]	99.6	99.7
Redundancy	3.51

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	3.8	300	50mM Citric acid, 0.2M Ammonium sulfate, 3mM Sodium tungstenate, 10mg/ml Protein, pH 3.8, VAPOR DIFFUSION, SITTING DROP, temperature 300K