6UJL

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)	0.98
Spacegroup name	P 21 21 2
Unit cell lengths	81.190, 86.122, 40.711
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.583 - 1.599
R-factor	0.1658
Rwork	0.165
R-free	0.18280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4y7r
RMSD bond length	0.004
RMSD bond angle	0.914
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	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.069	0.768
Rmeas	0.074	0.825
Rpim	0.026	0.297
Number of reflections	36383	1866
<I/σ(I)>	17.42	3.58
Completeness [%]	94.5
Redundancy	7.3

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