5LHH

Structure of the KDM1A/CoREST complex with the inhibitor 4-ethyl-N-[3-(methoxymethyl)-2-[[4-[[(3R)-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[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	2015-11-25
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.0000
Spacegroup name	I 2 2 2
Unit cell lengths	120.490, 179.930, 234.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.368 - 3.050
R-factor	0.1604
Rwork	0.159
R-free	0.18560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2v1d
RMSD bond length	0.003
RMSD bond angle	0.555
Data reduction software	XDS
Data scaling software	xia2
Refinement software	PHENIX ((1.10_2155: ???))

Data quality characteristics

	Overall
Low resolution limit [Å]	71.380
High resolution limit [Å]	3.050
Rmerge	0.079
Number of reflections	45011
<I/σ(I)>	12.8
Completeness [%]	92.0
Redundancy	4.7

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