5U5H

Crystal structure of EED in complex with 6-(2-fluoro-5-methoxybenzyl)-1-isopropyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine 6-(2-fluoro-5-methoxybenzyl)-1-isopropyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-16
Detector	ADSC QUANTUM 315
Wavelength(s)	0.977408
Spacegroup name	P 1 21 1
Unit cell lengths	50.570, 60.000, 66.570
Unit cell angles	90.00, 103.86, 90.00

Refinement procedure

Resolution	24.650 - 1.800
R-factor	0.166
Rwork	0.164
R-free	0.20400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.090
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall
Low resolution limit [Å]	64.630
High resolution limit [Å]	1.800
Number of reflections	34983
<I/σ(I)>	6.8
Completeness [%]	97.2
Redundancy	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		291	Crystals grown in a precipitant composed of 3-3.5 M sodium formate using the vapor diffusion method. Crystals grew in 3-5 days at 18 degree Celsius and harvested and soaked in defined drops consisting of 30 uL of precipitant with 1-2 mM of compound (typically solubilized in DMSO) for 24-48 h. Crystals were cryopreserved for data collection using a cryosolution consisting of 3.5 M sodium formate, 1-2 mM of compound, and 30% (v/v) glycerol.