6U6W

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-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2014-10-09
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9786
Spacegroup name	P 1
Unit cell lengths	47.247, 46.604, 68.822
Unit cell angles	89.92, 91.69, 104.88

Refinement procedure

Resolution	25.500 - 1.200
R-factor	0.161
Rwork	0.160
R-free	0.17900
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	1.220
High resolution limit [Å]	1.200	1.200
Rmerge	0.076	0.351
Rmeas	0.097	0.361
Rpim	0.065	0.243
Number of reflections	159898	7832
<I/σ(I)>	15.1
Completeness [%]	90.0	87.4
Redundancy	2.1	1.7
CC(1/2)	0.920	0.795

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	Bis-Tris pH 6.5, 0.2M ammonium acetate, PEG3350