5TW4

Crystal structure of S. aureus penicillin binding protein 4 (PBP4) mutant (E183A, F241R) 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	115.696, 92.562, 79.592
Unit cell angles	90.00, 99.75, 90.00

Refinement procedure

Resolution	46.280 - 1.570
R-factor	0.1572
Rwork	0.156
R-free	0.17730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tvf
RMSD bond length	0.008
RMSD bond angle	0.994
Data reduction software	XDS
Data scaling software	Aimless (0.5.17)
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]	46.280	46.280	1.600
High resolution limit [Å]	1.570	8.600	1.570
Rmerge	0.074	0.026	1.011
Rmeas	0.086
Rpim	0.044
Total number of observations	436665
Number of reflections	114289
<I/σ(I)>	12.6
Completeness [%]	99.4	98.9	98.4
Redundancy	3.8	3.6	3.8
CC(1/2)	0.999	0.998	0.625

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, 100 mM sodium fluoride, and 16% polyethylene glycol 6000