6UJJ

Discovery of fragment-inspired heterocyclic benzenesulfonamides 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	2015-03-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1
Spacegroup name	P 21 21 2
Unit cell lengths	81.482, 86.534, 39.746
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.214 - 1.731
R-factor	0.157
Rwork	0.155
R-free	0.18950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4y7r
RMSD bond length	0.008
RMSD bond angle	1.075
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (dev_1839)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.760
High resolution limit [Å]	1.730	1.730
Rmerge	0.061	0.680
Rmeas	0.065	0.729
Rpim	0.023	0.258
Number of reflections	29896	1446
<I/σ(I)>	22.88	3.48
Completeness [%]	99.8	99.4
Redundancy	7.6	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M Hepes, 0.2 M ammonium acetate, 32% PEG3350