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 |
