3CWI

Crystal structure of thiamine biosynthesis protein (ThiS) from Geobacter metallireducens. Northeast Structural Genomics Consortium Target GmR137

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4C
Synchrotron site	NSLS
Beamline	X4C
Temperature [K]	100
Detector technology	CCD
Collection date	2008-04-02
Detector	MAR CCD 165 mm
Wavelength(s)	0.97908
Spacegroup name	P 43 21 2
Unit cell lengths	40.965, 40.965, 89.537
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.970 - 1.900
R-factor	0.226
Rwork	0.226
R-free	0.25800
Structure solution method	SAD
RMSD bond length	0.005
RMSD bond angle	1.100
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.078	0.370
Number of reflections	11436
<I/σ(I)>	40.74	4.54
Completeness [%]	99.5	99.8
Redundancy	14.5	10.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	291	Protein solution: 10 mM Tris-HCl pH 7.5, 100 mM NaCl, 5 mM DTT. Reservoir solution: 100 mM Sodium acetate pH 5.0, 18% PEG 8000, 200 mM Magnesium chloride, VAPOR DIFFUSION, HANGING DROP, temperature 291K