6K28

Crystal structure of the 5-(Hydroxyethyl)-methylthiazole Kinase ThiM from Klebsiella pneumonia in complex with TZE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2018-10-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9826
Spacegroup name	P 21 21 21
Unit cell lengths	50.894, 109.330, 124.631
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.183 - 2.002
R-factor	0.1682
Rwork	0.166
R-free	0.22260
Structure solution method	SAD
RMSD bond length	0.013
RMSD bond angle	1.313
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.830
High resolution limit [Å]	1.830	1.800
Number of reflections	64448	679
<I/σ(I)>	11.6
Completeness [%]	99.0
Redundancy	9.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	295	0.2 M magnesium chloride hexahydrate, 0.1 M TRIS hydrochloride(pH 8.5), 30% w/v polyethylene glycol 4,000