8ANB

14-3-3 sigma sirtuin-1 phospho-peptide complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-06-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918409
Spacegroup name	C 2 2 21
Unit cell lengths	81.010, 95.550, 79.940
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.890 - 1.640
R-factor	0.1772
Rwork	0.176
R-free	0.20440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ywt
RMSD bond length	0.010
RMSD bond angle	1.394
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.890	48.890	1.680
High resolution limit [Å]	1.640	7.330	1.640
Rmerge	0.042	0.028	0.321
Rmeas	0.050	0.033	0.379
Total number of observations	139769
Number of reflections	38275	484	2711
<I/σ(I)>	18.55	42.05	4.12
Completeness [%]	99.6	98.2	97.1
Redundancy	3.652	3.434	3.548
CC(1/2)	0.999	0.998	0.904

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	0.1 M Hepes/NaOH pH 7.5, 0.2 M CaCl2, 26% (v/v) PEG 400, 5% (v/v) glycerol, 1 mM TCEP