8C5O

Crystal Structure of Penicillin-binding Protein 3 (PBP3) from Staphylococcus Epidermidis in complex with Vaborbactam

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.82655
Spacegroup name	P 41 21 2
Unit cell lengths	83.152, 83.152, 306.136
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.950 - 2.300
R-factor	0.2004
Rwork	0.199
R-free	0.22720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.995
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHENIX
Refinement software	PHENIX (v1.19.2-4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.245	2.364
High resolution limit [Å]	2.300	2.309
Number of reflections	50577	3160
<I/σ(I)>	3.988
Completeness [%]	92.6
Redundancy	18.2
CC(1/2)	0.964	0.964

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	Ammonium sulfate + Vaborbactam