9RV7

Streptococcus pneumoniae StkP catalytic domain T167A/T169A double mutant in complex with AMP-PNP and Mg2+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97856
Spacegroup name	P 1 21 1
Unit cell lengths	69.280, 51.730, 81.140
Unit cell angles	90.00, 103.77, 90.00

Refinement procedure

Resolution	39.400 - 1.800
R-factor	0.1926
Rwork	0.190
R-free	0.23800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.468
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.050	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.148	1.683
Number of reflections	52450	3783
<I/σ(I)>	7.6
Completeness [%]	99.6
Redundancy	6.9
CC(1/2)	0.996	0.503

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	HEPES pH 7.5, PEG 6K, MPD, MgCl2, AMP-PNP