6U8L

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	2016-08-21
Detector	RAYONIX MX300HE
Wavelength(s)	0.987
Spacegroup name	C 1 2 1
Unit cell lengths	134.650, 47.082, 113.052
Unit cell angles	90.00, 117.91, 90.00

Refinement procedure

Resolution	26.506 - 1.570
R-factor	0.1526
Rwork	0.151
R-free	0.17560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6dy7
RMSD bond length	0.005
RMSD bond angle	0.835
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.600
High resolution limit [Å]	1.570	1.570
Rmerge	0.073	0.431
Rmeas	0.105	0.616
Rpim	0.052	0.301
Number of reflections	87085	4335
<I/σ(I)>	24.8	2.4
Completeness [%]	98.8
Redundancy	4
CC(1/2)	0.920	0.865

Crystallization Conditions

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