8FFF

Crystal structure of Staphylococcus aureus D-alanine D-alanine ligase enzyme in complex with acetate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2022-04-22
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 2 21 21
Unit cell lengths	55.123, 65.817, 99.423
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.710 - 1.920
R-factor	0.2126
Rwork	0.210
R-free	0.25930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.095
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHENIX (1.18.2-3874)
Refinement software	PHENIX (1.18.2-3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.720	1.950
High resolution limit [Å]	1.920	1.920
Rmerge	0.109
Number of reflections	28387	1414
<I/σ(I)>	8.4
Completeness [%]	100.0
Redundancy	8.9
CC(1/2)	0.998	0.645

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	289	0.2 M NaSCN and 20 % polyethylene glycol monomethyl ether 200