8PY3

Crystal structure of human Sirt2 in complex with a 1,2,4-oxadiazole based inhibitor

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	2023-06-22
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 1 21 1
Unit cell lengths	36.123, 73.430, 55.038
Unit cell angles	90.00, 95.64, 90.00

Refinement procedure

Resolution	54.770 - 1.650
R-factor	0.1669
Rwork	0.166
R-free	0.18490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.990
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]	54.770	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.078	0.792
Rmeas	0.084	0.852
Rpim	0.032	0.313
Total number of observations		12249
Number of reflections	34038	1688
<I/σ(I)>	13.4	2.5
Completeness [%]	98.8
Redundancy	7	7.3
CC(1/2)	0.998	0.847

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	25 % PEG 3,350, 0.22 M Bis-Tris pH 6.5