8IAX

Crystal structure of Streptococcus pneumoniae pyruvate kinase in complex with phosphoenolpyruvate 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	2023-01-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.900
Spacegroup name	C 1 2 1
Unit cell lengths	221.061, 86.644, 258.148
Unit cell angles	90.00, 100.86, 90.00

Refinement procedure

Resolution	48.370 - 1.800
R-factor	0.18448
Rwork	0.183
R-free	0.22121
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.762
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]	48.370	48.370	1.910
High resolution limit [Å]	1.800	5.360	1.800
Rmerge	0.063	0.034	1.029
Rmeas	0.068	0.037	1.110
Number of reflections	442679	17184	70550
<I/σ(I)>	14.83
Completeness [%]	99.6
Redundancy	6.99
CC(1/2)	0.999	0.999	0.801

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.75	298	8%(w/v) PEG3350, 50mM Citric acid/Bis-Tris Propan(3.75:6.25) pH6.75, 10mM Na HEPES HCl pH7.5, 75mM NaCl, 10mM MgCl2, 50mM KCl, 5mM PEP, 10mM FBP