9RUJ

Streptococcus pneumoniae StkP catalytic domain T167E/T169E 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	69.433, 51.706, 82.195
Unit cell angles	90.00, 104.49, 90.00

Refinement procedure

Resolution	45.990 - 1.600
R-factor	0.2088
Rwork	0.208
R-free	0.23340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.878
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]	67.220	1.620
High resolution limit [Å]	1.600	1.600
Rmerge	0.048	0.633
Number of reflections	74168	3731
<I/σ(I)>	9.3
Completeness [%]	97.7
Redundancy	2.8
CC(1/2)	0.997	0.517

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PEG 3350, Tacsimate, AMP-PNP, MnCl2