7B15

14-3-3sigma in complex with SHN3pT869 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	83.299, 113.450, 63.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.650 - 1.590
R-factor	0.1407
Rwork	0.140
R-free	0.15860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mhr
RMSD bond length	0.011
RMSD bond angle	1.022
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1-3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.720	1.610
High resolution limit [Å]	1.590	1.590
Rmerge	0.040	0.150
Number of reflections	40935	1998
<I/σ(I)>	19.3
Completeness [%]	99.8
Redundancy	5.2
CC(1/2)	0.990	0.960

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%