6D9X

Discovery of Potent 2-Aryl-6,7-Dihydro-5HPyrrolo[ 1,2-a]imidazoles as WDR5 WIN-site Inhibitors Using Fragment-Based Methods and Structure-Based Design

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	2014-03-08
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.98
Spacegroup name	P 21 21 2
Unit cell lengths	81.291, 86.273, 40.288
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.443 - 1.830
R-factor	0.2003
Rwork	0.198
R-free	0.24130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4y7r
RMSD bond length	0.007
RMSD bond angle	1.023
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (dev_1645)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.860
High resolution limit [Å]	1.830	1.830
Rpim	0.027	0.264
Number of reflections	25685	1192
<I/σ(I)>	19
Completeness [%]	99.1	93.9
Redundancy	8	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	0.1 M Bis-Tris pH 6.0, 0.2 M ammonium acetate, 28% to 32% PEG3350