6XQY

Crystal structure of the catalytic domain of PBP2 S310A from Neisseria gonorrhoeae at pH 9.5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	44.940, 76.550, 87.900
Unit cell angles	90.00, 91.64, 90.00

Refinement procedure

Resolution	44.920 - 1.900
R-factor	0.1661
Rwork	0.165
R-free	0.19530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6p53
RMSD bond length	0.007
RMSD bond angle	0.902
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]	44.920	1.970
High resolution limit [Å]	1.900	1.900
Rmeas	0.052	0.661
Number of reflections	46696	4690
<I/σ(I)>	17.6	2.6
Completeness [%]	99.3	99.5
Redundancy	4.8	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.5	293	13% PEG 400, 50 mM KCl, 12.5 mM Tris, 12.5 mM Bis-Tris, 25 mM sodium acetate (pH 9.5)