5YQL

Crystal structure of Sirt2 in complex with selective inhibitor A2I

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	36.038, 73.950, 55.797
Unit cell angles	90.00, 95.11, 90.00

Refinement procedure

Resolution	35.895 - 1.601
R-factor	0.1585
Rwork	0.158
R-free	0.18530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mat
RMSD bond length	0.006
RMSD bond angle	1.063
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.600	1.600
Rpim	0.070	0.276
Number of reflections	37723
<I/σ(I)>	10
Completeness [%]	98.2
Redundancy	3.3
CC(1/2)		0.791

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2M Magnesium Formate, 23-30% (v/v) Polyethylene glycol 3350