8IAW

Crystal structure of Streptococcus pneumoniae pyruvate kinase in complex with phosphoenolpyruvate

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	2022-11-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.900
Spacegroup name	P 21 21 2
Unit cell lengths	96.057, 110.372, 130.931
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.580 - 2.890
R-factor	0.24244
Rwork	0.241
R-free	0.27276
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.477
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]	50.000	50.000	3.070
High resolution limit [Å]	2.890	8.560	2.890
Rmerge	0.171	0.036	1.010
Rmeas	0.189	0.040	1.119
Number of reflections	31733	1331	5045
<I/σ(I)>	9.68
Completeness [%]	99.8
Redundancy	5.56
CC(1/2)	0.995	0.999	0.844

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	Details about the temperature: 20mM MgCl2, 1mM CoCl2, 35mM Na HEPES-HCl pH7.5, 1M (NH4)2SO4, 0.5mM Spermine, 37.5mM NaCl,500mM KCl, 5mM PEP