5COJ

Structure of Hydroxyethylthiazole kinase ThiM from Staphylococcus aureus in complex with native substrate 2-(4-methyl-1,3-thiazol-5-yl)ethanol.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X13
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X13
Temperature [K]	100
Detector technology	CCD
Collection date	2012-01-19
Detector	MAR CCD 165 mm
Wavelength(s)	0.81
Spacegroup name	P 1
Unit cell lengths	62.549, 62.741, 108.459
Unit cell angles	92.18, 91.44, 101.32

Refinement procedure

Resolution	20.000 - 1.900
R-factor	0.18729
Rwork	0.186
R-free	0.20951
RMSD bond length	0.017
RMSD bond angle	1.598
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall
Low resolution limit [Å]	20.000
High resolution limit [Å]	1.900
Rmerge	0.027
Number of reflections	119565
<I/σ(I)>	21.8
Completeness [%]	94.7
Redundancy	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.2	18 - 22 % PEG 3,350 (w/v), 0.2 M magnesium formate, 5 % isopropanol (v/v), soaked with 0.5 mM 2-(4-methyl-1,3-thiazol-5-yl)ethanol