6VBC

Crystal structure of transpeptidase domain of PBP2 from Neisseria gonorrhoeae cephalosporin-resistant strain H041

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	2019-07-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	50.429, 61.329, 108.961
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.690 - 1.550
R-factor	0.17921
Rwork	0.178
R-free	0.20028
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	1.291
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	FFT
Refinement software	REFMAC (5.8.0218)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.690	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.118	0.625
Rpim	0.047	0.268
Number of reflections	48525	2372
<I/σ(I)>	31.8	3.1
Completeness [%]	98.3
Redundancy	6.8
CC(1/2)	0.994	0.851

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.3	291	40% PEG 600, 0.1 M CHES