5LGN
Thieno[3,2-b]pyrrole-5-carboxamides as Novel Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1: Compound 19
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-2 |
Synchrotron site | ESRF |
Beamline | ID14-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-01-08 |
Detector | MARRESEARCH |
Wavelength(s) | 1.0 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 120.510, 180.440, 235.420 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 80.000 - 3.200 |
R-factor | 0.19379 |
Rwork | 0.193 |
R-free | 0.22017 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4bay |
RMSD bond length | 0.009 |
RMSD bond angle | 1.341 |
Data reduction software | iMOSFLM |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 80.000 | 3.320 |
High resolution limit [Å] | 3.200 | 3.200 |
Rmerge | 0.151 | 0.993 |
Number of reflections | 42318 | |
<I/σ(I)> | 4.3 | 0.7 |
Completeness [%] | 99.4 | 99.4 |
Redundancy | 4.1 | 3.9 |
CC(1/2) | 0.993 | 0.370 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 5.6 | 297 | Sodium Tartrate 1.2 M as precipitant in Sodium Citrate buffer pH 5.6 |