8AK6

Human Sirt6 in complex with ADP-ribose and fragment sulfamethoxazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-05
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9184
Spacegroup name	P 63
Unit cell lengths	90.995, 90.995, 144.163
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.500 - 1.980
R-factor	0.1828
Rwork	0.181
R-free	0.22170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mf6
RMSD bond length	0.008
RMSD bond angle	1.570
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.050	2.100
High resolution limit [Å]	1.980	1.980
Rmeas	0.170	3.100
Number of reflections	46949	7513
<I/σ(I)>	13.2	0.84
Completeness [%]	99.9	99.7
Redundancy	11.5	11.6
CC(1/2)	0.999	0.340

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.7	293	1.6 M (NH4)2SO4, 10% PEG 400, and Bis-Tris buffer pH 5.7