9AV1

Crystal structure of E. coli GuaB dCBS with inhibitor GNE9123

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	2019-02-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9792
Spacegroup name	I 4
Unit cell lengths	113.485, 113.485, 55.475
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	80.250 - 1.700
R-factor	0.221
Rwork	0.218
R-free	0.26000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.150
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.250	1.790
High resolution limit [Å]	1.700	1.700
Rmerge	0.040	0.806
Rmeas	0.043	0.873
Rpim	0.016	0.334
Total number of observations	261203	37869
Number of reflections	39057	5651
<I/σ(I)>	22	1.8
Completeness [%]	99.8
Redundancy	6.7	6.7
CC(1/2)	1.000	0.794

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	293	0.1 M Bicine pH 9, 20% PEG6000