8QOO

Crystal structure of human Sirt2 in complex with the peptide-based pseudo-inhibitor TNFn-4.1

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	36.069, 73.637, 55.378
Unit cell angles	90.00, 95.38, 90.00

Refinement procedure

Resolution	55.130 - 1.550
R-factor	0.1652
Rwork	0.164
R-free	0.19010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.817
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]	55.130	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.107	0.754
Rmeas	0.116	0.816
Rpim	0.045	0.311
Total number of observations	268676
Number of reflections	41355	2078
<I/σ(I)>	11.5	2.8
Completeness [%]	98.8
Redundancy	6.5	6.7
CC(1/2)	0.997	0.807

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	19 % (w/v) PEG 3,350 in 0.1 M Bis-Tris pH 6.25