8C7S

Transcriptional pleiotropic repressor CodY from Staphylococcus aureus in complex with Ile, GTP, and a 30-bp DNA fragment encompassing two overlapping binding sites

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.8731
Spacegroup name	P 61 2 2
Unit cell lengths	104.112, 104.112, 257.226
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.680 - 3.050
Rwork	0.214
R-free	0.25900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.524
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.700	3.160
High resolution limit [Å]	3.050	3.050
Rmerge		2.567
Rpim	0.109	0.733
Number of reflections	16453	1599
<I/σ(I)>	12.1	1.9
Completeness [%]	99.9	100
Redundancy	23.2	24.4
CC(1/2)	0.997	0.824

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	Protein, 140 microM, 20 mM TrisCl pH 8, 150 mM NaCl, 20 mM Ile, 2 mM GTP, 35 microM dsDNA, 3% DMSO Well, 150 mM ammoniumsulphate,100 mM MES pH 5.4, 23-25% PEG4000