5BRE

Crystal structure of Trypanosoma cruzi glucokinase in complex with inhibitor CBZ-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	CCD
Collection date	2014-07-26
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97917
Spacegroup name	P 1 21 1
Unit cell lengths	68.673, 79.047, 76.445
Unit cell angles	90.00, 94.74, 90.00

Refinement procedure

Resolution	27.427 - 2.500
R-factor	0.1924
Rwork	0.190
R-free	0.23040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q2r
RMSD bond length	0.009
RMSD bond angle	1.124
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	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.101	0.061	0.694
Rmeas	0.119	0.073	0.814
Rpim	0.062	0.039	0.422
Total number of observations	105473
Number of reflections	28549
<I/σ(I)>	9.8
Completeness [%]	99.8	98.6	100
Redundancy	3.7	3.5	3.7
CC(1/2)		0.990	0.674

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 CBZ-GlcN, 5.0% (v/v) DMSO, 0.1 M sodium citrate (pH 7.0), 15% (w/v) PEG 3,350 for 24 hours