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.