5BRF

Crystal structure of Trypanosoma cruzi glucokinase in complex with inhibitor HPOP-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	68.114, 80.016, 75.797
Unit cell angles	90.00, 95.05, 90.00

Refinement procedure

Resolution	48.395 - 2.102
R-factor	0.1928
Rwork	0.191
R-free	0.23680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q2r
RMSD bond length	0.008
RMSD bond angle	1.087
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	2.180
High resolution limit [Å]	2.100	4.520	2.100
Rmerge	0.067	0.037	0.389
Rmeas	0.078	0.043	0.460
Rpim	0.039	0.022	0.242
Total number of observations	162758
Number of reflections	46434
<I/σ(I)>	8.2
Completeness [%]	98.5	98.6	97.4
Redundancy	3.5	3.6	3.2
CC(1/2)		0.997	0.792

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 HPOP-GlcN, 5.0% (v/v) DMSO, 0.1 M sodium citrate (pH 7.0), 18% (w/v) PEG 3,350 for 24 hours