6C39

Apo crystal structure of wild-type S. aureus penicillin binding protein 4 (PBP4)

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	116.358, 92.403, 79.230
Unit cell angles	90.00, 99.23, 90.00

Refinement procedure

Resolution	46.202 - 1.690
R-factor	0.163
Rwork	0.161
R-free	0.19610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tvf
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]	46.202	46.200	1.720
High resolution limit [Å]	1.690	9.260	1.690
Rmerge	0.078	0.035	0.972
Rmeas	0.093	0.042	1.170
Rpim	0.051	0.023	0.644
Number of reflections	91624	551	4518
<I/σ(I)>	8.9
Completeness [%]	99.3	94.9	99.7
Redundancy	3.1	3	3.1
CC(1/2)	0.998	0.997	0.537

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