6DZ8

Crystal structure of S. aureus penicillin binding protein 4 (PBP4) mutant (S75C)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	104.511, 89.730, 77.489
Unit cell angles	90.00, 98.09, 90.00

Refinement procedure

Resolution	29.155 - 1.860
R-factor	0.1767
Rwork	0.175
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5txi
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]	29.160	29.160	1.900
High resolution limit [Å]	1.860	8.920	1.860
Rmerge	0.104	0.030	1.086
Rmeas	0.124	0.036	1.301
Rpim	0.066	0.019	0.710
Total number of observations	200133	1882	12324
Number of reflections	59159	547	3786
<I/σ(I)>	7.6	23.5	1.2
Completeness [%]	99.6	96.8	99.6
Redundancy	3.4	3.4	3.3
CC(1/2)	0.997	0.999	0.502

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