9OZE

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	2022-02-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0332
Spacegroup name	P 2 21 21
Unit cell lengths	54.155, 67.050, 118.038
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.900 - 2.000
R-factor	0.1888
Rwork	0.187
R-free	0.20290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.665
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]	39.900	2.072
High resolution limit [Å]	2.000	2.000
Rmerge	0.022	0.211
Rmeas	0.031	0.299
Rpim	0.022	0.211
Number of reflections	29779	2895
<I/σ(I)>	21.08	3.43
Completeness [%]	99.9	99.69
Redundancy	2	2
CC(1/2)	1.000	0.933

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, 21% PEG 4000, soaked in solution containing mother liquor plus 10 mM magnesium chloride, 1 mM NADPH, and 10 mM fosmidomycin analog