7UAS

Discovery of Potent Orally Bioavailable WD Repeat Domain 5 (WDR5) Inhibitors Using a Pharmacophore-Based Optimization

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2018-03-15
Detector	RAYONIX MX300-HS
Wavelength(s)	0.97872
Spacegroup name	P 1
Unit cell lengths	46.743, 53.857, 64.519
Unit cell angles	107.96, 91.31, 109.39

Refinement procedure

Resolution	28.429 - 1.808
R-factor	0.1387
Rwork	0.137
R-free	0.17490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ucs
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.053	0.236
Rmeas	0.077	0.309
Rpim	0.042	0.176
Number of reflections	49764	1983
<I/σ(I)>	26	3.9
Completeness [%]	96.6	77.2
Redundancy	3.3	2.8
CC(1/2)	0.991	0.893

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	Bis-Tris, Ammonium Acetate, PEG 3350