6XQV

Crystal structure of the catalytic domain of PBP2 S310A from Neisseria gonorrhoeae in a pre-acylation complex with ceftriaxone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-08
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	42.600, 77.990, 87.690
Unit cell angles	90.00, 91.11, 90.00

Refinement procedure

Resolution	43.840 - 2.050
R-factor	0.17
Rwork	0.168
R-free	0.20280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6p53
RMSD bond length	0.004
RMSD bond angle	0.961
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]	43.840	2.100
High resolution limit [Å]	2.050	2.050
Rmeas	0.109	0.609
Number of reflections	35913	3586
<I/σ(I)>	11.8	3.33
Completeness [%]	99.5	99.6
Redundancy	5.6	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	11% PEG 3350, 0.075 M potassium sulfate, 12.5 mM Tris (pH 7.5), 50 mM KCl