6VBL

Crystal structure of the transpeptidase domain of PBP2 from the Neisseria gonorrhoeae cephalosporin decreased susceptibility strain 35/02

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	2019-10-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	50.621, 61.085, 109.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.720 - 1.930
R-factor	0.18407
Rwork	0.183
R-free	0.20532
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6p53
RMSD bond length	0.007
RMSD bond angle	1.202
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0218)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.720	1.960
High resolution limit [Å]	1.930	1.930
Rmerge	0.137	0.979
Rpim	0.050	0.349
Number of reflections	26212	1285
<I/σ(I)>	35.7	7.2
Completeness [%]	99.5	99.8
Redundancy	8.7	9
CC(1/2)	0.997	0.658

Crystallization Conditions

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