2F17

Mouse Thiamin Pyrophosphokinase in a Ternary Complex with Pyrithiamin Pyrophosphate and AMP at 2.5 angstrom

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2004-10-30
Detector	ADSC QUANTUM 4
Wavelength(s)	1.0000
Spacegroup name	P 31 2 1
Unit cell lengths	89.363, 89.363, 141.430
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.500
R-factor	0.24
Rwork	0.237
R-free	0.25200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ig3
RMSD bond length	0.008
RMSD bond angle	1.318
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.590
High resolution limit [Å]	2.500	2.500
Number of reflections	21991
<I/σ(I)>	8.94	2.12
Completeness [%]	94.5	96.7
Redundancy	3.98	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.1	298	Crystallization experiments were set up by incubating mouse TPK with pyrithiamin and MgATP prior to adding the equilibrium mixture of enzyme, substrate and products to the previously determined crystallization conditions. , pH 7.1, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K