5LGT
Thieno[3,2-b]pyrrole-5-carboxamides as Novel Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1: Compound 15
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-1 |
Synchrotron site | ESRF |
Beamline | ID14-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-10-15 |
Detector | MARRESEARCH |
Wavelength(s) | 1.00004 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 120.070, 178.690, 235.610 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 57.700 - 3.000 |
R-factor | 0.21204 |
Rwork | 0.212 |
R-free | 0.22960 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 2v1d |
RMSD bond length | 0.009 |
RMSD bond angle | 1.381 |
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] | 57.750 | 3.100 |
High resolution limit [Å] | 3.000 | 3.000 |
Rmerge | 0.136 | 0.960 |
Number of reflections | 50761 | |
<I/σ(I)> | 9.2 | 1.1 |
Completeness [%] | 99.6 | 99.9 |
Redundancy | 3.8 | 4.1 |
CC(1/2) | 0.992 | 0.382 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6.5 | 293 | 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. |