9Z0W

Crystal structure of Neisseria gonorrhoeae penicillin-binding protein 2 from strain FA19 containing six 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)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	44.883, 77.048, 87.778
Unit cell angles	90.00, 91.95, 90.00

Refinement procedure

Resolution	35.850 - 2.150
R-factor	0.19039
Rwork	0.187
R-free	0.24619
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	1.703
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]	35.850	50.000	2.190
High resolution limit [Å]	2.150	5.830	2.150
Rmerge	0.128	0.055	0.578
Rmeas	0.143	0.062	0.665
Rpim	0.063	0.029	0.321
Number of reflections	31068	1547	1556
<I/σ(I)>	5.9		2.1
Completeness [%]	94.7	90.9	97.6
Redundancy	5	4.5	4
CC(1/2)	0.993	0.995	0.484

Crystallization Conditions

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