6MKI

Crystal structure of penicillin-binding protein 4 (PBP4) from Enterococcus faecalis in the ceftaroline-bound form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	123.496, 85.572, 82.715
Unit cell angles	90.00, 109.93, 90.00

Refinement procedure

Resolution	39.038 - 2.984
R-factor	0.2269
Rwork	0.225
R-free	0.26210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PBP4 apo
RMSD bond length	0.002
RMSD bond angle	0.555
Data reduction software	XDS
Data scaling software	Aimless (0.6.3)
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.040	3.170
High resolution limit [Å]	2.980	2.980
Rmerge	0.128	0.364
Rmeas	0.172	0.492
Rpim	0.113	0.328
Number of reflections	31379	2468
<I/σ(I)>	5.4	2.3
Completeness [%]	97.5	92.3
Redundancy	3.8	3.8
CC(1/2)	0.890	0.881

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	3.25	294	0.04M KH2PO4, 16% PEG 8000, 20% Glycerol