7CL1

Human SIRT6 in complex with allosteric activator MDL-801 (3.2A)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2016-07-19
Detector	RAYONIX MX-300
Wavelength(s)	0.97857
Spacegroup name	P 41 3 2
Unit cell lengths	162.807, 162.807, 162.807
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	115.120 - 3.200
R-factor	0.1749
Rwork	0.172
R-free	0.21960
Structure solution method	MAD
RMSD bond length	0.009
RMSD bond angle	1.519
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	115.120	3.310
High resolution limit [Å]	3.200	3.200
Number of reflections	12720	1220
<I/σ(I)>	17.5
Completeness [%]	99.7
Redundancy	10.3
CC(1/2)	0.785	0.785

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	0.2 M (NH4)2SO4, 0.1 M Mes pH 6.5, 20% W/v PEG 8000