9B9P

Crystal structure of Staphylococcus aureus ketol-acid reductoisomerase in complex with Mg2+, and JK-5-114

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-23
Detector	STFC Large Pixel Detector
Wavelength(s)	0.953
Spacegroup name	P 21 21 21
Unit cell lengths	69.929, 95.719, 111.356
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.130 - 3.180
R-factor	0.2517
Rwork	0.247
R-free	0.29160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.827
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.130	3.290
High resolution limit [Å]	3.176	3.180
Number of reflections	12870	1066
<I/σ(I)>	8.7
Completeness [%]	98.0
Redundancy	18
CC(1/2)	0.910	0.801

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.1	291	0.2 M sodium acetate pH 8.1 35% PEG 3350 0.5 mM JK-5-114 3.5 mM MgCl2 3.5 mM NADPH