6Y7T

Engineered conjugation of lysine-specific molecular tweezers with ExoS derived peptidic inhibitor enhance affinity towards target protein 14-3-3 through ditopic binding

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X11
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-14
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97625
Spacegroup name	I 1 2 1
Unit cell lengths	145.151, 63.119, 167.021
Unit cell angles	90.00, 101.29, 90.00

Refinement procedure

Resolution	59.900 - 2.500
R-factor	0.2215
Rwork	0.219
R-free	0.26754
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4n7g
RMSD bond length	0.012
RMSD bond angle	1.702
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.900	2.570
High resolution limit [Å]	2.500	2.500
Rmerge	0.129	0.803
Rmeas	0.151	0.954
Rpim	0.058	0.373
Number of reflections	51708	3691
<I/σ(I)>	8.2	1.9
Completeness [%]	99.9	98.4
Redundancy	6.6	6.4
CC(1/2)	0.996	0.796

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	Bis-Tris Propane 0.2M sodium acetate trihydrate 20% PEG1000 10% Glycerol pH 7 Grew at 4 degree Celsius after a few days