7S2H

Crystal structure of Trypanosoma cruzi glucokinase in the apo form (open conformation)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-27
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	67.304, 78.920, 76.847
Unit cell angles	90.00, 101.30, 90.00

Refinement procedure

Resolution	35.920 - 1.800
R-factor	0.1664
Rwork	0.165
R-free	0.19370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q2r
RMSD bond length	0.013
RMSD bond angle	1.719
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.830
High resolution limit [Å]	1.800	1.800
Rmeas	0.083	0.949
Rpim	0.031	0.344
Number of reflections	72625	3637
<I/σ(I)>	41.9	2.8
Completeness [%]	100.0
Redundancy	7.5
CC(1/2)		0.833

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295	1.0 uL of 7.4 mg/mL wt-TcGlcK in buffered solution [50 mM HEPES (pH 7.5), 0.2 M imidazole, 2 mM magnesium chloride] + 1.0 uL of precipitant solution [14% (w/v) PEG 3350, 0.1 M sodium citrate tribasic] was equilibrated against 85 uL of the precipitant solution using a 96-well sitting-drop plate (Innovadyne)