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.