9FDW

Crystal structure of human Sirt2 in complex with a 3-chlorobenzamide-based fragment inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-03-09
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.87313
Spacegroup name	P 1 21 1
Unit cell lengths	35.828, 73.146, 54.954
Unit cell angles	90.00, 95.70, 90.00

Refinement procedure

Resolution	54.680 - 1.600
R-factor	0.188
Rwork	0.187
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.919
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]	73.150	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.063	1.104
Rmeas	0.069	1.205
Rpim	0.028	0.478
Total number of observations	204962	11459
Number of reflections	34166	1873
<I/σ(I)>	14.3	1.6
Completeness [%]	91.7
Redundancy	6	6.1
CC(1/2)	0.999	0.664

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	31 % (w/v) PEG 3,350, 0.1 M HEPES pH 7.75; Inhibitor has been soaked in same condition with addition of 10 % (v/v) DMSO for 24h.