9OSK

Crystal structure of the transpeptidase domain of a Y422A mutant of PBP2 from Neisseria gonorrhoeae strain H041

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2023-08-02
Detector	RAYONIX MX-300
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	50.511, 61.228, 108.848
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.860 - 2.600
R-factor	0.1898
Rwork	0.186
R-free	0.25340
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	1.701
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	FFT
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.860	2.640
High resolution limit [Å]	2.600	2.600
Rmerge	0.166	0.440
Rmeas	0.180
Rpim	0.069	0.190
Number of reflections	10931	546
<I/σ(I)>	9	2.1
Completeness [%]	99.5	99.5
Redundancy	6.5
CC(1/2)	0.987	0.846

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1 M CHES buffer, pH 9.1 to 10.1, and 32-42% PEG 600