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. |