5BTR

Crystal structure of SIRT1 in complex with resveratrol and an AMC-containing peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2013-12-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9792
Spacegroup name	P 41
Unit cell lengths	133.890, 133.890, 106.707
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.630 - 3.200
R-factor	0.209
Rwork	0.207
R-free	0.25200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i5i
RMSD bond length	0.006
RMSD bond angle	0.979
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.310
High resolution limit [Å]	3.200	6.890	3.200
Rmerge	0.079	0.048	0.717
Number of reflections	31197
<I/σ(I)>	11		2.3
Completeness [%]	99.8	98.1	100
Redundancy	4.2	4	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	289	0.9M sodium malonate, 0.5% Jeffamin M-600, 0.1M HEPES, pH 7.8