6U06

Discovery of Lysine-Targeted eIF4E Inhibitors through Covalent Docking

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	80
Detector technology	PIXEL
Collection date	2018-06-30
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.11685
Spacegroup name	P 1
Unit cell lengths	38.110, 38.290, 146.820
Unit cell angles	87.96, 94.87, 101.64

Refinement procedure

Resolution	73.132 - 1.960
R-factor	0.1994
Rwork	0.197
R-free	0.23940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dt6
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (phenix-1.13-2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	146.210	1.860
High resolution limit [Å]	1.780	1.780
Rmerge	0.106
Number of reflections	55811	5583
<I/σ(I)>	11.51
Completeness [%]	95.9
Redundancy	2.8
CC(1/2)	0.988	0.467

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	7.2	298	HEPES, MPD, PEG 6K, NDSB-256