1K25

PBP2x from a Highly Penicillin-resistant Streptococcus pneumoniae Clinical Isolate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 4
Wavelength(s)	0.979
Spacegroup name	P 32
Unit cell lengths	146.560, 146.560, 132.610
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.900 - 3.200
R-factor	0.235
Rwork	0.235
R-free	0.31200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.600
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	3.400
High resolution limit [Å]	3.200	3.200
Rmerge	0.110	0.367 *
Total number of observations	167780 *
Number of reflections	46531
Completeness [%]	96.1	97.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	4.8	288	PEG 2000, ammonium sulfate, pH 4.8, VAPOR DIFFUSION, SITTING DROP, temperature 15K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	sodium acetate	0.2 (M)
2	1	reservoir	PEG2000	22-24 (%)
3	1	reservoir	ammonium sulfate	200 (mM)