9AV2

Crystal structure of E. coli GuaB dCBS with inhibitor GNE9979

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	113.343, 113.343, 54.964
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.070 - 1.700
R-factor	0.206
Rwork	0.204
R-free	0.25500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.140
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]	56.670	1.790
High resolution limit [Å]	1.700	1.700
Rmerge	0.070	0.797
Rmeas	0.076	0.864
Rpim	0.030	0.331
Total number of observations	242199	37647
Number of reflections	37545	5586
<I/σ(I)>	12.7	2.1
Completeness [%]	97.3
Redundancy	6.5	6.7
CC(1/2)	0.998	0.843

Crystallization Conditions

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