8IAT

Crystal structure of Streptococcus pneumoniae pyruvate kinase in complex with oxalate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.900
Spacegroup name	C 1 2 1
Unit cell lengths	212.051, 118.353, 99.820
Unit cell angles	90.00, 108.93, 90.00

Refinement procedure

Resolution	48.300 - 1.800
R-factor	0.20103
Rwork	0.199
R-free	0.24584
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.556
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.300	48.300	1.910
High resolution limit [Å]	1.800	5.360	1.800
Rmerge	0.090	0.070	0.869
Rmeas	0.097	0.075	0.939
Number of reflections	215295	8279	34449
<I/σ(I)>	10.84
Completeness [%]	99.7
Redundancy	6.96
CC(1/2)	0.996	0.996	0.873

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	1% Tacsimate pH 6.0, 50mM BIS-TRIS pH 6.5, 10%PEG3350, 10mM Na HEPES HCl pH7.5, 75mM NaCl, 10mM MgCl2, 50mM KCl, 10mM Oxalate