5TW8

Crystal structure of wild-type S. aureus penicillin binding protein 4 (PBP4) in complex with ceftaroline

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-06-24
Detector	RAYONIX MX-300
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	116.415, 92.165, 79.153
Unit cell angles	90.00, 99.23, 90.00

Refinement procedure

Resolution	46.080 - 1.720
R-factor	0.1876
Rwork	0.186
R-free	0.21460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tvf
RMSD bond length	0.006
RMSD bond angle	0.856
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (`)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.080	46.080	1.750
High resolution limit [Å]	1.720	9.260	1.720
Rmerge	0.110	0.041	1.413
Rmeas	0.128
Rpim	0.066
Total number of observations	327221
Number of reflections	87247
<I/σ(I)>	7.8
Completeness [%]	99.8	98.7	99.7
Redundancy	3.8	3.5	3.8
CC(1/2)	0.997	0.996	0.612

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	296	8 mM Zinc chloride, 80 mM sodium acetate pH 5, 400 mM Dimethyl(2-hydroxyethyl)ammonium propane sulfonate, and 16% polyethylene glycol 6000