4THI

THIAMINASE I FROM BACILLUS THIAMINOLYTICUS WITH COVALENTLY BOUND 4-AMINO-2,5-DIMETHYLPYRIMIDINE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE A1
Synchrotron site	CHESS
Beamline	A1
Temperature [K]	100
Detector technology	CCD
Detector	PRINCETON
Spacegroup name	P 21 21 2
Unit cell lengths	86.700, 119.300, 37.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.000
R-factor	0.211
Rwork	0.211
R-free	0.25800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	RM TEMP STRUCTURE 2THI
RMSD bond length	0.008
RMSD bond angle	1.350
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	X-PLOR (3.842)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.046 *	0.150 *
Number of reflections	23969
<I/σ(I)>	31.2	7.2
Completeness [%]	89.2	54
Redundancy	6.7	1.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	4.6		pH 4.60

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG6000	28 (%)
2	1	reservoir	sodium acetate trihydrate	0.2 (M)
3	1	reservoir	Tris-HCl	0.1 (M)