9C4M

Crystal Structure of A. baumannii GuaB dCBS with inhibitor G6 (3826)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.10505
Spacegroup name	P 1 21 1
Unit cell lengths	103.157, 126.992, 127.381
Unit cell angles	90.00, 102.96, 90.00

Refinement procedure

Resolution	78.820 - 2.480
R-factor	0.1683
Rwork	0.166
R-free	0.21030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.140
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	124.140	2.610
High resolution limit [Å]	2.480	2.480
Rmerge	0.176	0.587
Rmeas	0.209	0.693
Rpim	0.111	0.366
Total number of observations	388324	57608
Number of reflections	113745	16558
<I/σ(I)>	6.9	2.2
Completeness [%]	99.8
Redundancy	3.4	3.5
CC(1/2)	0.981	0.768

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% PEG 4000