8VBV

Structure of the monofunctional Staphylococcus aureus PBP1 in its beta-lactam (Cephalexin) inhibited form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-09-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.5211
Spacegroup name	C 1 2 1
Unit cell lengths	182.076, 72.531, 89.595
Unit cell angles	90.00, 103.85, 90.00

Refinement procedure

Resolution	45.740 - 2.400
R-factor	0.2032
Rwork	0.201
R-free	0.23700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.007
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.740	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.067	1.314
Rpim	0.062	1.204
Number of reflections	43743	4565
<I/σ(I)>	6.2	0.6
Completeness [%]	98.2
Redundancy	3.3
CC(1/2)	0.994	0.581

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	0.18M ammonium citrate, 22% PEG 3350