6TE1

Structure of the KDM1A/CoREST complex with the inhibitor 2-[3-{4-chloro-3-[(4-chlorophenyl)ethynyl]phenyl}-1-(3-morpholin-4-ylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethanol

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	2015-09-14
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.00001
Spacegroup name	I 2 2 2
Unit cell lengths	120.310, 179.740, 236.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.050 - 3.110
R-factor	0.1692
Rwork	0.168
R-free	0.19160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lhg
RMSD bond length	0.003
RMSD bond angle	0.516
Data reduction software	xia2
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17_3644)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.230	3.190
High resolution limit [Å]	3.110	3.110
Rmerge	0.081	0.806
Rmeas	0.096	0.976
Rpim	0.040	0.394
Number of reflections	46368	3413
<I/σ(I)>	14.7	2.1
Completeness [%]	99.8	99.9
Redundancy	5.5	5.9
CC(1/2)	0.999	0.750

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