9Z0Y

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

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	2019-06-20
Detector	RAYONIX MX-300
Wavelength(s)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	45.344, 79.594, 81.369
Unit cell angles	90.00, 90.45, 90.00

Refinement procedure

Resolution	36.250 - 1.460
R-factor	0.16315
Rwork	0.162
R-free	0.18793
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.011
RMSD bond angle	1.976
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]	36.250	50.000	1.490
High resolution limit [Å]	1.460	3.960	1.460
Rmerge	0.075	0.054	0.441
Rmeas	0.080	0.058	0.482
Rpim	0.029	0.021	0.189
Number of reflections	99246	5098	4466
<I/σ(I)>	9.7
Completeness [%]	99.4	99.4	91.1
Redundancy	7.4	7.5	5.5
CC(1/2)	0.992	0.997	0.931

Crystallization Conditions

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