8F3U

Crystal structure of Penicillin Binding Protein 5 (PBP5) T485M T499I V629E variant penicillin bound form from Enterococcus faecium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 63 2 2
Unit cell lengths	194.296, 194.296, 154.412
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.600 - 2.600
R-factor	0.1996
Rwork	0.199
R-free	0.22190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6mka
RMSD bond length	0.001
RMSD bond angle	0.434
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.1-4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.600	2.680
High resolution limit [Å]	2.600	2.600
Rmerge	0.077	1.102
Rmeas	0.080	1.153
Rpim	0.024	0.338
Total number of observations	612496	51269
Number of reflections	53261	4505
<I/σ(I)>	20.2	2.3
Completeness [%]	99.9
Redundancy	11.5	11.4
CC(1/2)	0.999	0.801

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298	0.1 M citric acid pH 5.0, 3.0 ammonium sulfate