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. |