9S1Z

Crystal structure of human SIRT2 in complex with the covalent adduct of SirReal-triazole inhibitor Mz242 and ADP-ribose

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM07
Synchrotron site	ESRF
Beamline	BM07
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-02-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	34.827, 72.743, 54.890
Unit cell angles	90.00, 91.31, 90.00

Refinement procedure

Resolution	23.010 - 1.100
R-factor	0.1659
Rwork	0.165
R-free	0.17690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.137
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.880	1.120
High resolution limit [Å]	1.100	1.100
Rmerge	0.061	1.226
Rmeas	0.066	1.329
Rpim	0.025	0.508
Total number of observations	725487	35371
Number of reflections	108746	5347
<I/σ(I)>	14	1.6
Completeness [%]	98.3
Redundancy	6.7	6.6
CC(1/2)	0.999	0.716

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Crystals of the SIRT2-Mz242-ADPR complex (14.0 mg/mL SIRT2, 10 mM NAD+, 0.5 mM Mz242 with 5 % (v/v) final DMSO concentration) formed after three days, with a reservoir solution containing 24 % (w/v) PEG MME 2000 in 0.1 M Bis-Tris at pH 6.5.