6VO2

Crystal structure of Staphylococcus aureus ketol-acid reductoisomerase in complex with Mg, NADPH and inhibitor.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-04-06
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	64.039, 80.825, 66.803
Unit cell angles	90.00, 92.61, 90.00

Refinement procedure

Resolution	45.164 - 1.590
R-factor	0.1641
Rwork	0.163
R-free	0.19990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5w3k
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.270	47.270	1.620
High resolution limit [Å]	1.590	8.710	1.590
Rmerge	0.072	0.022	0.417
Rmeas	0.077	0.024	0.590
Rpim	0.028	0.009	0.417
Total number of observations	538308	4084	20
Number of reflections	73135	591	17
<I/σ(I)>	15.1	51.9	0.8
Completeness [%]	80.0	99.1	0.4
Redundancy	7.4	6.9	1.2
CC(1/2)	0.999	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.1	289.15	0.2M Sodium acetate pH 8.1 22.5% PEG 3350