5BRH

Crystal structure of Trypanosoma cruzi glucokinase in complex with inhibitor DBT-GlcN

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	PIXEL
Collection date	2014-12-08
Detector	PSI PILATUS 6M
Wavelength(s)	0.97920
Spacegroup name	P 1 21 1
Unit cell lengths	68.245, 78.744, 75.389
Unit cell angles	90.00, 94.80, 90.00

Refinement procedure

Resolution	48.443 - 1.900
R-factor	0.1994
Rwork	0.197
R-free	0.23730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q2r
RMSD bond length	0.007
RMSD bond angle	1.099
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmerge	0.040	0.029	0.440
Rmeas	0.046	0.033	0.512
Rpim	0.022	0.015	0.258
Total number of observations	252929
Number of reflections	62066
<I/σ(I)>	10.4
Completeness [%]	99.1	98.7	98.6
Redundancy	4.1	4.1	3.7
CC(1/2)		0.999	0.826

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	295	A glucose-free TcGlcK crystal was soaked in 1.0 mM DBT-GlcN, 5.0% (v/v) DMSO, 0.1 M sodium citrate (pH 7.0), 22% (w/v) PEG 3,350 for 24 hours