5LHI

Structure of the KDM1A/CoREST complex with the inhibitor N-[3-(ethoxymethyl)-2-[[4-[[(3R)-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide

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	2015-06-26
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1,000
Spacegroup name	I 2 2 2
Unit cell lengths	120.030, 180.370, 235.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.040 - 3.400
R-factor	0.1967
Rwork	0.195
R-free	0.22500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2v1d
RMSD bond length	0.005
RMSD bond angle	0.923
Data reduction software	XDS
Data scaling software	xia2
Refinement software	PHENIX ((1.10_2155: ???))

Data quality characteristics

	Overall
Low resolution limit [Å]	72.040
High resolution limit [Å]	3.400
Rmerge	0.118
Number of reflections	35457
<I/σ(I)>	11.2
Completeness [%]	100.0
Redundancy	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	1.1-1.2 M Na/K tartrate 0.1 M ADA pH 6.0