5J31

Crystal structure of 14-3-3zeta in complex with an alkyne cross-linked cyclic peptide derived from ExoS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-05-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	83.940, 105.580, 114.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.940 - 2.400
R-factor	0.1659
Rwork	0.163
R-free	0.21860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4fj3
RMSD bond length	0.019
RMSD bond angle	3.387
Data reduction software	XDS (2015)
Data scaling software	XSCALE (2015)
Phasing software	PHASER (2.5.1)
Refinement software	REFMAC (2.5.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.940		2.600
High resolution limit [Å]	2.400	40.000	2.400
Rmerge	0.053	0.027	0.508
Number of reflections	40511
<I/σ(I)>	29.54	55.31	5.88
Completeness [%]	100.0	37.5	100
Redundancy	13.28	7.17	13.79
CC(1/2)	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	1.26 M Tri-Sodium Citrate, 0.09 M HEPES pH 7.5, 10% Glycerol