3O16

Crystal Structure of Bacillus subtilis Thiamin Phosphate Synthase K159A

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	2010-06-25
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97920
Spacegroup name	P 42 21 2
Unit cell lengths	95.640, 95.640, 59.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.630 - 2.100
Rwork	0.214
R-free	0.24470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.157
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	2.180
High resolution limit [Å]	2.100	4.520	2.100
Rmerge	0.070	0.039	0.325
Number of reflections	14986
<I/σ(I)>	13.3
Completeness [%]	91.3	85.1	93.2
Redundancy	6.7	7.7	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.7	277	22-28% PEG4000, 75 mM MgCl2, 1 mM DTT, 100 mM Tris, pH 7.7, vapor diffusion, hanging drop, temperature 277K