7S2N

Crystal structure of the F337L mutation of Trypanosoma cruzi glucokinase in the apo form (open conformation)

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	67.750, 78.985, 77.567
Unit cell angles	90.00, 101.17, 90.00

Refinement procedure

Resolution	39.690 - 1.750
R-factor	0.1622
Rwork	0.161
R-free	0.19110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2q2r
RMSD bond length	0.013
RMSD bond angle	1.715
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	1.780
High resolution limit [Å]	1.750	1.750
Rmeas	0.059	0.774
Rpim	0.031	0.400
Number of reflections	80560	4061
<I/σ(I)>	32.7	2
Completeness [%]	99.9	100
Redundancy	3.8	3.7
CC(1/2)		0.688

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295	1.0 uL of 7.4 mg/mL TcGlcK(F337L) 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)