8VEQ

Crystal structure of transpeptidase domain of PBP2 from Neisseria gonorrhoeae cephalosporin-resistant strain H041 in complex with azlocillin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-06-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	50.590, 61.344, 109.565
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.890 - 2.400
R-factor	0.215
Rwork	0.214
R-free	0.25000
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	1.431
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.900	2.440
High resolution limit [Å]	2.400	2.400
Rmerge	0.182	0.646
Rpim	0.075	0.258
Number of reflections	12832	669
<I/σ(I)>	8.8	2.1
Completeness [%]	92.6	100
Redundancy	6.9
CC(1/2)	0.979	0.797

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.8	291	32-40% PEG 600, 0.1 M CHES