9OZG

1-deoxy-D-xylulose 5-phosphate reductoisomerase (IspC) from Acinetobacter baumannii in complex with a Fosmidomycin analog, NADPH, and a magnesium ion

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0332
Spacegroup name	P 2 21 21
Unit cell lengths	54.141, 67.073, 118.366
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.950 - 2.000
R-factor	0.1915
Rwork	0.190
R-free	0.20870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.028
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]	39.950	2.072
High resolution limit [Å]	2.000	2.000
Rmerge	0.030	0.185
Rmeas	0.043	0.265
Rpim	0.030	0.188
Number of reflections	29867	2922
<I/σ(I)>	16.56	4
Completeness [%]	99.7	99.97
Redundancy	2	2
CC(1/2)	0.999	0.852

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	289.15	100 mM sodium citrate, pH 5.6, 200 mM ammonium chloride, 22% PEG 4000, soaked in solution containing mother liquor plus 10 mM magnesium chloride, 1 mM NADPH and 10 mM fosmidomycin analog