6UIK

Discovery of fragment-inspired heterocyclic benzenesulfonmides as inhibitors of the WDR5-MYC interaction

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	2018-03-23
Detector	RAYONIX MX300HE
Wavelength(s)	0.978
Spacegroup name	C 1 2 1
Unit cell lengths	134.263, 46.880, 112.842
Unit cell angles	90.00, 117.39, 90.00

Refinement procedure

Resolution	28.979 - 1.600
R-factor	0.1598
Rwork	0.159
R-free	0.18250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6dy7
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.056	0.220
Rmeas	0.066	0.224
Rpim	0.025	0.089
Number of reflections	80531	3949
<I/σ(I)>	43.1	8.6
Completeness [%]	97.5	95.9
Redundancy	6.6
CC(1/2)	0.997	0.970

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	Bis-Tris 6.5, 0.2 M Ammonium Acetate, 28% PEG 3350