8AVU

Racemic protein crystal structure of aureocin A53 from Staphylococcus aureus in the dimeric state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-28
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.8153
Spacegroup name	C 1 2 1
Unit cell lengths	79.560, 23.077, 52.609
Unit cell angles	90.00, 114.35, 90.00

Refinement procedure

Resolution	21.990 - 0.890
Rwork	0.194
R-free	0.21050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2n8o
RMSD bond length	0.010
RMSD bond angle	1.713
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	21.990	0.910
High resolution limit [Å]	0.890	0.890
Number of reflections	62368	1522
<I/σ(I)>	17.2	1
Completeness [%]	92.7	46.4
Redundancy	5.9	3.5
CC(1/2)	1.000	0.831

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	292	A racemic mixture of L-Aureocin A53 and D-Aureocin A53 at 40 mg/mL concentration was mixed 1:1 with 0.7 M sodium citrate, 0.1 M Tris precipitant condition, pH 8.5 in a 0.4 microlitre sitting drop. Crystals were submerged in 2.0 M lithium sulphate as cryoprotectant and flash frozen in liquid nitrogen during harvesting.