8OWZ

Crystal structure of human Sirt2 in complex with a triazole-based SirReal

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-06
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 1 21 1
Unit cell lengths	35.810, 73.463, 55.333
Unit cell angles	90.00, 95.34, 90.00

Refinement procedure

Resolution	55.090 - 1.650
R-factor	0.1698
Rwork	0.168
R-free	0.19750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.938
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1-4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.090	1.680
High resolution limit [Å]	1.650	1.650
Number of reflections	33934	1695
<I/σ(I)>	11.3
Completeness [%]	98.6
Redundancy	6.7
CC(1/2)	0.998	0.741

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	25 % PEG 3,350 , 0.1 M Bis-Tris pH 6.5