6U8O

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	2016-10-28
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.987
Spacegroup name	P 1 21 1
Unit cell lengths	57.831, 50.200, 62.409
Unit cell angles	90.00, 112.97, 90.00

Refinement procedure

Resolution	28.825 - 1.600
R-factor	0.1475
Rwork	0.146
R-free	0.18380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6dy7
RMSD bond length	0.004
RMSD bond angle	0.799
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	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.075	0.545
Rmeas	0.101	0.615
Rpim	0.045	0.279
Number of reflections	44013	2143
<I/σ(I)>	29.3	2.9
Completeness [%]	100.0	99.6
Redundancy	4.9	4.7
CC(1/2)	0.930	0.805

Crystallization Conditions

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