6XQX

Crystal structure of the catalytic domain of PBP2 S310A from Neisseria gonorrhoeae with the H514A mutation at pH 7.5

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	2018-10-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	44.520, 77.310, 88.180
Unit cell angles	90.00, 91.62, 90.00

Refinement procedure

Resolution	44.500 - 2.150
R-factor	0.2172
Rwork	0.216
R-free	0.24240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6p53
RMSD bond length	0.002
RMSD bond angle	0.614
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (1.17.1_3660)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.500	2.230
High resolution limit [Å]	2.150	2.150
Rmeas	0.133	0.389
Number of reflections	31251	3231
<I/σ(I)>	7.07	3.16
Completeness [%]	95.6	97.9
Redundancy	5.6	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	15% PEG 1500, 0.062 M Tris pH 7.5, 50 mM KCl