7B13

14-3-3sigma in complex with SHN3pS542 phosphopeptide crystal structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-03
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9282
Spacegroup name	C 2 2 21
Unit cell lengths	82.760, 112.830, 62.930
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.210 - 1.370
R-factor	0.1507
Rwork	0.150
R-free	0.16970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mhr
RMSD bond length	0.018
RMSD bond angle	1.564
Data reduction software	XDS (1.16_3549)
Data scaling software	Aimless (1.16_3549)
Phasing software	PHASER
Refinement software	PHENIX (1.71.1-3600)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.460	1.400
High resolution limit [Å]	1.370	1.370
Rmerge	0.050	0.320
Number of reflections	61661	3003
<I/σ(I)>	14.1
Completeness [%]	99.9
Redundancy	5.2
CC(1/2)	0.990	0.840

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	277.15	95 mM Hepes pH 7.1-7.7, 24-29% PEG400, 190 mM CaCl2, Glycerol 5%