6UJ4

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	2018-07-19
Detector	RAYONIX MX300HE
Wavelength(s)	0.978
Spacegroup name	P 1 21 1
Unit cell lengths	46.674, 96.527, 64.944
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.809 - 1.530
R-factor	0.1549
Rwork	0.154
R-free	0.17750
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 (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.560
High resolution limit [Å]	1.530	1.530
Rmerge	0.090	0.286
Rmeas	0.107	0.313
Rpim	0.052	0.169
Number of reflections	84598	4025
<I/σ(I)>	14.1
Completeness [%]	97.6	92.4
Redundancy	3.9	2.8
CC(1/2)	0.986	0.835

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