6KSH

Crystal structure of pyruvate kinase (PYK) from Plasmodium falciparum in complex with oxalate and ATP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2016-02-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 65 2 2
Unit cell lengths	139.410, 139.410, 453.156
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.990 - 2.600
R-factor	0.154
Rwork	0.151
R-free	0.20700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3khd
RMSD bond length	0.010
RMSD bond angle	1.250
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	120.733	59.838	2.740
High resolution limit [Å]	2.600	8.220	2.600
Rmerge		0.051	1.319
Rmeas	0.194	0.052	1.350
Rpim	0.042	0.012	0.288
Total number of observations	1695738	56437	251897
Number of reflections	81169	2932	11640
<I/σ(I)>	15.4	42.2	3.1
Completeness [%]	100.0	99.7	100
Redundancy	20.9	19.2	21.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	277	12% PEG 8000, 20% glycerol, 50 mM triethanolamine-HCl (TEA) buffer pH 7.2, 100 mM KCl, 50 mM MgCl2, 5 mM oxalate, 5 mM ATP, 5 mM G6P