9AUX

Crystal structure of A. baumannii GuaB dCBS with inhibitor GNE2011

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9791
Spacegroup name	P 1 21 1
Unit cell lengths	112.689, 126.412, 126.387
Unit cell angles	90.00, 101.32, 90.00

Refinement procedure

Resolution	123.928 - 2.460
R-factor	0.1995
Rwork	0.197
R-free	0.24970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.897
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.12-2829_final)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	123.930	2.590
High resolution limit [Å]	2.450	2.450
Rmerge	0.234	0.778
Rmeas	0.279	0.923
Rpim	0.150	0.491
Total number of observations		64455
Number of reflections	234361	18344
<I/σ(I)>	7.2	3.2
Completeness [%]	98.6
Redundancy	3.4	3.5
CC(1/2)	0.942	0.642

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.1 M Hepes, pH 7.5, 20% isopropanol, 10% PEG4000