9PNO

Crystal structure of the Streptococcus pneumoniae HtrA protease PDZ domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-08-16
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.1807
Spacegroup name	P 21 21 21
Unit cell lengths	31.990, 50.094, 122.993
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.500 - 1.850
R-factor	0.216
Rwork	0.214
R-free	0.24760
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	DIALS (3.8.0)
Data scaling software	Aimless (0.7.9)
Phasing software	MOLREP (11.9.02)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.500	1.880
High resolution limit [Å]	1.850	1.850
Rmerge	0.173	0.950
Rmeas	0.181	0.993
Rpim	0.052	0.285
Number of reflections	17548	10268
<I/σ(I)>	4.2	0.2
Completeness [%]	99.7	98.01
Redundancy	12.01	11.95
CC(1/2)	0.996	0.604

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	50 mM ammonium sulfate, 50 mM Bis-Tris, pH 6.5, 30% v/v pentaerythritol ethoxylate (15/4_EO/OH)