3QV7

Crystal structure of Leishmania mexicana pyruvate kinase(LmPYK)in complex with ponceau S and acid blue 25.

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	182.109, 164.798, 123.348
Unit cell angles	90.00, 115.80, 90.00

Refinement procedure

Resolution	21.140 - 2.700
R-factor	0.21677
Rwork	0.215
R-free	0.24414
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pkl
RMSD bond length	0.006
RMSD bond angle	0.859
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	21.140	21.140	2.850
High resolution limit [Å]	2.700	8.540	2.700
Rmerge	0.123	0.040	0.542
Number of reflections	89354
<I/σ(I)>	10.2	33.8	2.1
Completeness [%]	100.0	100	100
Redundancy	3.7	3.7	3.5

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