9OSL

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

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)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	49.771, 59.450, 112.933
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.980 - 2.400
R-factor	0.199
Rwork	0.190
R-free	0.24300
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	1.928
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.440
High resolution limit [Å]	2.400	2.400
Rmerge	0.130	0.341
Rpim	0.052	0.139
Number of reflections	13460	613
<I/σ(I)>	8.5	2
Completeness [%]	97.6	90.3
Redundancy	6.9	5.7
CC(1/2)	0.985	0.902

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.