8ANC

14-3-3 sigma sirtuin-3 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	82.600, 112.390, 62.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.680 - 1.110
R-factor	0.1278
Rwork	0.127
R-free	0.14560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ywt
RMSD bond length	0.014
RMSD bond angle	1.746
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]	45.680	45.680	1.140
High resolution limit [Å]	1.110	4.970	1.110
Rmerge	0.051	0.025	0.636
Rmeas	0.061	0.029	0.780
Total number of observations	390760
Number of reflections	111528	1393	7020
<I/σ(I)>	13.19	48.08	1.75
Completeness [%]	97.6	99	83.5
Redundancy	3.504	3.704	2.778
CC(1/2)	0.999	0.999	0.633

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