5TXI

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

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	116.904, 92.293, 79.519
Unit cell angles	90.00, 100.01, 90.00

Refinement procedure

Resolution	46.147 - 1.600
R-factor	0.1726
Rwork	0.171
R-free	0.20240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tvf
RMSD bond length	0.015
RMSD bond angle	1.416
Data reduction software	XDS
Data scaling software	Aimless (0.5.28)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX ((1.11.1_2575))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.150	46.150	1.630
High resolution limit [Å]	1.600	8.760	1.600
Rmerge	0.059	0.027	0.804
Rmeas	0.075
Rpim	0.045
Total number of observations	271517
Number of reflections	107535
<I/σ(I)>	8.5
Completeness [%]	98.4	96	89.4
Redundancy	2.5	2.5	2.2
CC(1/2)	0.998	0.997	0.544

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