6DQ3

Streptococcus pyogenes deacetylase PplD in complex with acetate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.2700
Spacegroup name	P 21 21 21
Unit cell lengths	42.160, 78.430, 138.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.694 - 1.780
R-factor	0.1816
Rwork	0.180
R-free	0.21640
Structure solution method	SAD
RMSD bond length	0.004
RMSD bond angle	0.685
Data reduction software	XDS (VERSION Jan 26, 2018 BUILT=20180126)
Data scaling software	XSCALE (VERSION Jan 26, 2018 BUILT=20180126)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (dev_3139)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.694	39.694	1.830
High resolution limit [Å]	1.780	7.960	1.780
Rmerge	0.065	0.018	1.126
Rmeas	0.075	0.021	1.346
Number of reflections	84146	945	6114
<I/σ(I)>	13.04	53.31	1.09
Completeness [%]	99.3	99.1	97.5
Redundancy	3.781	3.902	3.295
CC(1/2)	0.999	0.999	0.638

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	291	0.2M Zn acetate, 0.1M imidazole pH 8.0, 20% PEG3350