5U5K

Crystal structure of EED in complex with 3-(3-methoxybenzyl)piperidine hydrochloride

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	270
Detector technology	IMAGE PLATE
Collection date	2016-04-12
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	50.661, 60.833, 66.055
Unit cell angles	90.00, 104.56, 90.00

Refinement procedure

Resolution	44.070 - 2.330
R-factor	0.166
Rwork	0.163
R-free	0.22500
RMSD bond length	0.010
RMSD bond angle	1.170
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	AMoRE
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall
Low resolution limit [Å]	44.710
High resolution limit [Å]	2.330
Number of reflections	15667
<I/σ(I)>	19.2
Completeness [%]	93.2
Redundancy	6.1

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 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.