3O15

Crystal Structure of Bacillus subtilis Thiamin Phosphate Synthase Complexed with a Carboxylated Thiazole Phosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	CCD
Collection date	2009-08-18
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97920
Spacegroup name	P 42 21 2
Unit cell lengths	96.020, 96.020, 59.340
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.350 - 1.950
Rwork	0.198
R-free	0.23170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.190
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.020
High resolution limit [Å]	1.950	4.200	1.950
Rmerge	0.062	0.028	0.330
Number of reflections	20400
<I/σ(I)>	18.2
Completeness [%]	98.3	90.3	99.6
Redundancy	3.4	3.4	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	22-28% PEG4000, 75 mM MgCl2, 1 mM DTT, 100 mM Tris, pH 7.5, vapor diffusion, hanging drop, temperature 277K