7S2P

Crystal structure of the F337L mutation of Trypanosoma cruzi glucokinase in complex with inhibitor CBZ-GlcN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-ID-B
Synchrotron site	APS
Beamline	14-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	68.227, 78.951, 77.027
Unit cell angles	90.00, 94.86, 90.00

Refinement procedure

Resolution	38.400 - 2.350
R-factor	0.2041
Rwork	0.202
R-free	0.25500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q2r
RMSD bond length	0.012
RMSD bond angle	1.670
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.390
High resolution limit [Å]	2.350	2.350
Rmeas	0.052	0.718
Rpim	0.027	0.372
Number of reflections	33656	1666
<I/σ(I)>	35.3	2
Completeness [%]	99.1	98.2
Redundancy	3.7	3.6
CC(1/2)		0.702

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	A ligand-free TcGlcK(F337L) 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