6U80

Discovery and optimization of salicyclic acid-derived sulfonamide inhibitors of the WDR5:MYC protein-protein 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	2015-04-16
Detector	RAYONIX MX300HE
Wavelength(s)	0.987
Spacegroup name	P 1
Unit cell lengths	47.265, 46.812, 68.797
Unit cell angles	89.21, 87.78, 75.17

Refinement procedure

Resolution	25.688 - 1.550
R-factor	0.1714
Rwork	0.170
R-free	0.20300
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	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.062	0.401
Rmeas	0.098	0.556
Rpim	0.066	0.376
Number of reflections	75823	3936
<I/σ(I)>	13.3
Completeness [%]	91.6	90.3
Redundancy	2	2.1
CC(1/2)	0.890	0.680

Crystallization Conditions

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