6NR0

SIRT2(56-356) with covalent intermediate between mechanism-based inhibitor Glucose-TM-1beta and 1'-SH ADP-ribose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2018-09-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9765
Spacegroup name	I 1 2 1
Unit cell lengths	82.310, 76.840, 114.461
Unit cell angles	90.00, 95.87, 90.00

Refinement procedure

Resolution	63.690 - 2.450
R-factor	0.223
Rwork	0.220
R-free	0.25620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x3o
RMSD bond length	0.011
RMSD bond angle	1.340
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.693	2.538
High resolution limit [Å]	2.450	2.450
Rmerge	0.036	0.388
Rmeas	0.051	0.549
Number of reflections	25380	2474
<I/σ(I)>	13.33	2.06
Completeness [%]	91.8	82.5
Redundancy	2	2
CC(1/2)	0.999	0.722

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	293	Mixed solution of 0.44 mM protein (in buffer of 20 mM Tris/HCl pH 7.5, 160 mM NaCl) 2.5 mM NAD+, 2.5 mM Glucose-TM-1beta with an equal volume of well solution of 2 M (NH4)2SO4, 80 mM Na Acetate/HCl pH 5.0