6C3K

Apo crystal structure of S. aureus penicillin binding protein 4 (PBP4) mutant (E183A, F241R)

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	2015-06-02
Detector	RAYONIX MX-300
Wavelength(s)	0.97949
Spacegroup name	C 1 2 1
Unit cell lengths	116.868, 92.561, 79.189
Unit cell angles	90.00, 99.30, 90.00

Refinement procedure

Resolution	46.280 - 1.600
R-factor	0.1773
Rwork	0.176
R-free	0.20400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tvf
Data reduction software	XDS
Data scaling software	Aimless (0.5.17)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.280	46.280	1.630
High resolution limit [Å]	1.600	8.760	1.600
Rmerge	0.057	0.022	1.149
Rmeas	0.068	0.026	1.381
Rpim	0.037	0.014	0.756
Number of reflections	108799	686	5427
<I/σ(I)>	11.6
Completeness [%]	99.4	98.2	99.8
Redundancy	3.3	3.3	3.3
CC(1/2)	0.999	0.998	0.441

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