5BRD

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-02-15
Detector	ADSC HF-4M
Wavelength(s)	0.97910
Spacegroup name	P 1 21 1
Unit cell lengths	68.567, 78.837, 76.605
Unit cell angles	90.00, 94.50, 90.00

Refinement procedure

Resolution	49.056 - 2.400
R-factor	0.1961
Rwork	0.193
R-free	0.25640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q2r
RMSD bond length	0.008
RMSD bond angle	1.172
Data scaling software	Aimless (0.1.29)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	76.370	76.370	2.490
High resolution limit [Å]	2.400	8.980	2.400
Rmerge	0.079	0.031	0.822
Rpim	0.041	0.016	0.454
Total number of observations	136171	2810	11477
Number of reflections	31494
<I/σ(I)>	12.9	44.7	1.4
Completeness [%]	98.5	98.8	92
Redundancy	4.3	4.4	3.7
CC(1/2)	0.998	0.999	0.592

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 BENZ-GlcN, 5.0% (v/v) DMSO, 0.1 M sodium citrate (pH 7.0), 20% (w/v) PEG 3,350 for 28 hours