8BL1

Human Sirt6 in complex with the inhibitor S6039 and ADP-ribose

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	2019-06-07
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9184
Spacegroup name	P 63
Unit cell lengths	91.688, 91.688, 144.350
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.840 - 2.060
R-factor	0.1801
Rwork	0.178
R-free	0.21630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mf6
RMSD bond length	0.008
RMSD bond angle	1.629
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]	45.840	2.180
High resolution limit [Å]	2.060	2.060
Rmeas	0.190	2.690
Number of reflections	42564	6799
<I/σ(I)>	10.6	0.81
Completeness [%]	99.7	98.4
Redundancy	8.9	6.9
CC(1/2)	0.996	0.332

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