8F3I

Crystal structure of Penicillin Binding Protein 5 (PBP5) S466 insertion 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	193.621, 193.621, 155.603
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.900 - 2.800
R-factor	0.1855
Rwork	0.184
R-free	0.20780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6mka
RMSD bond length	0.002
RMSD bond angle	0.439
Data reduction software	XDS
Data scaling software	Aimless (0.6.3)
Phasing software	PHASER (2.8.1)
Refinement software	PHENIX (1.19.1-4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.900	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.098	1.049
Rmeas	0.103	1.099
Rpim	0.031	0.323
Total number of observations	475161	49018
Number of reflections	42818	4381
<I/σ(I)>	18.4	2.7
Completeness [%]	99.7
Redundancy	11.1	11.2
CC(1/2)	0.999	0.815

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