9AUZ

Crystal structure of S. aureus 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	100.627, 100.627, 64.907
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.150 - 1.940
R-factor	0.218
Rwork	0.217
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.110
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]	71.150	2.040
High resolution limit [Å]	1.940	1.940
Rmerge	0.133	1.048
Rmeas	0.145	1.152
Rpim	0.057	0.469
Total number of observations	149556	19840
Number of reflections	23998	3452
<I/σ(I)>	8.3	2.1
Completeness [%]	99.2
Redundancy	6.2	5.7
CC(1/2)	0.996	0.824

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