6SFH

CRYSTAL STRUCTURE OF DHQ1 FROM Staphylococcus aureus COVALENTLY MODIFIED BY LIGAND 7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97907
Spacegroup name	P 1 2 1
Unit cell lengths	76.934, 36.148, 85.599
Unit cell angles	90.00, 99.95, 90.00

Refinement procedure

Resolution	52.060 - 1.730
R-factor	0.2128
Rwork	0.210
R-free	0.25930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.547
Data reduction software	XDS
Data scaling software	Aimless (0.5.31)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0218)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	52.060	52.060	1.820
High resolution limit [Å]	1.730	5.470	1.730
Rmerge	0.155	0.095	0.909
Rmeas	0.187	0.116	1.081
Rpim	0.103	0.066	0.579
Total number of observations		4683	23321
Number of reflections	44707	1576	6991
<I/σ(I)>	5.9	11.8	1.7
Completeness [%]	91.9	95.2	99.2
Redundancy	3.2	3	3.3
CC(1/2)	0.967	0.971	0.467

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	25% PEG 3350, 0.1 M Bis-Tris pH 5.5, 0.2 M Li2SO4