8IAU

Crystal structure of Streptococcus pneumoniae pyruvate kinase in complex with oxalate and fructose 1,6-bisphosphate

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	2022-04-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.900
Spacegroup name	P 1
Unit cell lengths	73.442, 114.660, 140.705
Unit cell angles	88.95, 88.12, 76.52

Refinement procedure

Resolution	49.380 - 2.000
R-factor	0.20201
Rwork	0.200
R-free	0.24609
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.769
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]	49.380	49.380	2.120
High resolution limit [Å]	2.000	5.950	2.000
Rmerge	0.080	0.042	0.918
Rmeas	0.094	0.049	1.075
Number of reflections	293893	10945	47226
<I/σ(I)>	8.85
Completeness [%]	97.0
Redundancy	3.6
CC(1/2)	0.997	0.997	0.598

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.2	298	16.5% PEG300,50mM Na Acetate pH4.2, 10mM Na HEPES HCl pH7.5, 75mM NaCl, 10mM MgCl2, 50mM KCl, 10mM FBP, 10mM Oxalate