6XVG

Human Sirt6 3-318 in complex with ADP-ribose and the activator MDL-801

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	2019-11-07
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	89.510, 136.534, 89.873
Unit cell angles	90.00, 117.71, 90.00

Refinement procedure

Resolution	46.390 - 2.100
R-factor	0.2049
Rwork	0.204
R-free	0.22980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3k35
RMSD bond length	0.008
RMSD bond angle	1.484
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.390	2.230
High resolution limit [Å]	2.100	2.100
Rmeas	0.130	2.400
Number of reflections	110958	17501
<I/σ(I)>	15.7	1.1
Completeness [%]	99.4	97.6
Redundancy	14	14.3
CC(1/2)	0.999	0.499

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	85 mM HEPES pH 7.5, 85 mM sodium chloride, 1.36 M (NH4)2SO4, 15% glycerol