5LGU
Thieno[3,2-b]pyrrole-5-carboxamides as Novel Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1: Compound 34
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-04-23 |
Detector | DECTRIS PILATUS 300K |
Wavelength(s) | 1.00004 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 121.409, 181.155, 237.456 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 3.200 |
R-factor | 0.18492 |
Rwork | 0.184 |
R-free | 0.20649 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 2v1d |
RMSD bond length | 0.008 |
RMSD bond angle | 1.359 |
Data reduction software | iMOSFLM |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 3.320 |
High resolution limit [Å] | 3.200 | 3.200 |
Rmerge | 0.096 | 0.926 |
Number of reflections | 43214 | |
<I/σ(I)> | 12.9 | 1.6 |
Completeness [%] | 99.4 | 97.6 |
Redundancy | 5.2 | 5.2 |
CC(1/2) | 0.997 | 0.551 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6.5 | 293 | The hanging-drop vapor diffusion method at 20 C by mixing equal volumes of 100 microM LSD1-CoREST solution in 5% (w/v) glycerol, 25 mm potassium phosphate, pH 7.2, with reservoir solutions containing 1.2 M sodium/potassium tartrate and 100 mmN-(2-acetamido)-2-iminodiacetic acid, pH 6.5. |