9AV0

Crystal structure of S. aureus 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	104.442, 104.442, 64.413
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.850 - 2.200
R-factor	0.226
Rwork	0.225
R-free	0.25100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.080
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]	73.850	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.055	0.862
Rmeas	0.060	0.934
Rpim	0.023	0.357
Total number of observations	115512	15795
Number of reflections	17517	2351
<I/σ(I)>	16.6	1.9
Completeness [%]	98.4
Redundancy	6.6	6.7
CC(1/2)	0.999	0.719

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	293	0.1M Bicine pH 9, 0.1M NaCl, 30% PEG550 MME