9AV3

Crystal structure of E. coli 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	2019-02-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9792
Spacegroup name	I 4
Unit cell lengths	113.760, 113.760, 55.502
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.880 - 1.820
R-factor	0.207
Rwork	0.205
R-free	0.24600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.130
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]	56.880	1.920
High resolution limit [Å]	1.820	1.820
Rmerge	0.054	0.940
Rmeas	0.059	1.016
Rpim	0.022	0.381
Total number of observations	210912	30107
Number of reflections	31137	4396
<I/σ(I)>	18.3	1.7
Completeness [%]	97.4
Redundancy	6.8	6.8
CC(1/2)	0.999	0.771

Crystallization Conditions

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