6GYY

Crystal structure of DacA from Staphylococcus aureus, N166C/T172C double mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	44.862, 79.773, 98.812
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.003 - 2.770
R-factor	0.2113
Rwork	0.210
R-free	0.23120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6gyw
RMSD bond length	0.008
RMSD bond angle	1.199
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	98.910	2.920
High resolution limit [Å]	2.770	2.770
Rmerge	0.084	1.147
Number of reflections	9512	1345
<I/σ(I)>	14.2	2.2
Completeness [%]	99.9	99.9
Redundancy	12	12.2
CC(1/2)	0.998	0.892

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2M LiCl, 0.1M Na-Cacodylate pH 6.5, 30% Peg400