8QT0

Crystal structure of human Sirt2 in complex with the super-slow substrate TNFn-3

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	36.144, 74.318, 56.052
Unit cell angles	90.00, 94.28, 90.00

Refinement procedure

Resolution	44.670 - 1.850
R-factor	0.1803
Rwork	0.178
R-free	0.21320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.987
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]	44.670	1.890
High resolution limit [Å]	1.850	1.850
Rmerge	0.098	0.657
Rmeas	0.110	0.738
Rpim	0.050	0.327
Total number of observations	113322
Number of reflections	24367	1541
<I/σ(I)>	10.9	2.3
Completeness [%]	96.4
Redundancy	4.7	4.7
CC(1/2)	0.971	0.760

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	6.25 % (w/v) PEG 2,000, 6.25 % (w/v) PEG 3,350, 6.25 % (w/v) PEG 4,000, 6.25 % (w/v) PEG MME 5,000, 0.1 M HEPES pH 7.5