9Z0X

Crystal structure of Neisseria gonorrhoeae penicillin-binding protein 2 from strain FA19 containing seven resistance mutations

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	2019-08-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	44.556, 76.839, 87.478
Unit cell angles	90.00, 92.37, 90.00

Refinement procedure

Resolution	35.750 - 1.900
R-factor	0.2017
Rwork	0.200
R-free	0.23883
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.739
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmerge	0.087	0.070	0.535
Rmeas	0.095	0.076	0.583
Rpim	0.036	0.029	0.227
Number of reflections	46263	4662	4652
<I/σ(I)>	10.4		3.6
Completeness [%]	98.9	97.6	99.7
Redundancy	6.7	6.7	6.5
CC(1/2)	0.986	0.994	0.875

Crystallization Conditions

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