1IG3

Mouse Thiamin Pyrophosphokinase Complexed with Thiamin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2000-07-18
Detector	RIGAKU RAXIS IIC
Wavelength(s)	1.5418
Spacegroup name	P 31 2 1
Unit cell lengths	89.800, 89.800, 141.100
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 1.900
R-factor	0.214
Rwork	0.214
R-free	0.23900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.430 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.073	0.406
Total number of observations	330681 *
Number of reflections	52413
<I/σ(I)>	18.6	2.2
Completeness [%]	99.9	98.8 *
Redundancy	6.3	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.1	298	ammonium sulfate, PEG 400, HEPES buffer, pH 7.1, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	11 (mg/ml)
2	1	reservoir	ammonium sulfate	1.8-2.1 (M)
3	1	reservoir	HEPES	0.1 (M)
4	1	reservoir	PEG400	2-4 (%)