9RUK

Streptococcus pneumoniae StkP catalytic domain T167A/T169A double mutant in complex with AMP-PNP and Mn2+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-09-21
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	0.88560
Spacegroup name	P 1 21 1
Unit cell lengths	69.530, 51.788, 82.539
Unit cell angles	90.00, 104.21, 90.00

Refinement procedure

Resolution	59.208 - 1.880
R-factor	0.2128
Rwork	0.211
R-free	0.25160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.958
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.208	1.920
High resolution limit [Å]	1.880	1.880
Rmerge	0.081	0.988
Number of reflections	45024	2266
<I/σ(I)>	6.1
Completeness [%]	97.0
Redundancy	2.2
CC(1/2)	0.994	0.350

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PEG 3350, BIS-TRIS pH 6.5, KSCN, AMP-PNP, MnCl2