8XW9

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

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	2023-12-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.900
Spacegroup name	P 43 2 2
Unit cell lengths	81.464, 81.464, 398.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.730 - 1.750
R-factor	0.16174
Rwork	0.160
R-free	0.19057
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.783
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.740	40.740	1.850
High resolution limit [Å]	1.750	5.210	1.750
Rmerge	0.057	0.024	0.936
Rmeas	0.063	0.027	1.024
Number of reflections	136776	5687	21665
<I/σ(I)>	16.01
Completeness [%]	99.5
Redundancy	6
CC(1/2)	0.999	0.999	0.672

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	10mM HEPES pH7.5, 75mM NaCl, 125mM KCl, 10mM Tris-HCl pH7.0, 14% PEG4000, 10mM Oxalate, 10mM FBP, 5mM UDP