8F3G

Crystal structure of Penicillin Binding Protein 5 (PBP5) T485M variant in the 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	2019-06-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 63 2 2
Unit cell lengths	191.698, 191.698, 156.683
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.120 - 3.590
R-factor	0.2022
Rwork	0.201
R-free	0.22770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6mka
RMSD bond length	0.001
RMSD bond angle	0.406
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.1)
Refinement software	PHENIX (1.19.1-4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.700	3.930
High resolution limit [Å]	3.590	3.590
Rmerge	0.306	2.147
Rmeas	0.314	2.203
Rpim	0.070	0.491
Total number of observations	395796	91876
Number of reflections	20327	4714
<I/σ(I)>	10.1	2.2
Completeness [%]	99.6
Redundancy	19.5	19.5
CC(1/2)	0.997	0.796

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4	298	0.1 M Citric acid pH 4.0, 2.2 M ammonium sulfate