5TY2

Crystal structure of S. aureus penicillin binding protein 4 (PBP4) mutant (E183A, F241R) in complex with nafcillin

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	CCD
Collection date	2015-06-01
Detector	RAYONIX MX300HE
Wavelength(s)	1.1046
Spacegroup name	C 1 2 1
Unit cell lengths	113.850, 92.244, 78.952
Unit cell angles	90.00, 98.43, 90.00

Refinement procedure

Resolution	46.120 - 1.700
R-factor	0.1711
Rwork	0.169
R-free	0.20520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tvf
RMSD bond length	0.007
RMSD bond angle	0.836
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]	46.120	46.120	1.730
High resolution limit [Å]	1.700	9.000	1.700
Rmerge	0.057	0.026	0.897
Rmeas	0.066
Rpim	0.034
Total number of observations	321983
Number of reflections	85751
<I/σ(I)>	12.9
Completeness [%]	96.9	98.4	77.9
Redundancy	3.8	3.5	3.4
CC(1/2)	0.999	0.999	0.621

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