3QV9

Crystal structure of Trypanosoma cruzi pyruvate kinase(TcPYK)in complex with ponceau S.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Detector technology	CCD
Detector	ADSC QUANTUM 315
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	113.200, 121.826, 96.540
Unit cell angles	90.00, 109.81, 90.00

Refinement procedure

Resolution	90.820 - 2.100
R-factor	0.20051
Rwork	0.198
R-free	0.24910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.022
RMSD bond angle	1.917
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	90.820	90.820	2.210
High resolution limit [Å]	2.100	6.640	2.100
Rmerge	0.118	0.092	0.104
Number of reflections	70435
<I/σ(I)>	9.4	23.5	2.4
Completeness [%]	100.0	100	98
Redundancy	6.3	9.3	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	277	7 16% PEG 8,000, 20 mM TEA buffer (pH 7.2), 50 mM MgCl2, 100 mM KCl and 10-25% glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 277K