7XW8

Crystal structure of Lysine Specific Demethylase 1 (LSD1) with TAK-418 distomer, FAD-adduct

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-12-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97645
Spacegroup name	P 61 2 2
Unit cell lengths	184.727, 184.727, 108.937
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.409 - 2.280
Rwork	0.198
R-free	0.22990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2z5u
RMSD bond length	0.004
RMSD bond angle	1.132
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.320
High resolution limit [Å]	2.280	6.190	2.280
Rmerge	0.116	0.036
Rmeas	0.119	0.037
Rpim	0.028	0.008	0.339
Total number of observations	1076060
Number of reflections	50185	2747	2455
<I/σ(I)>	8.2
Completeness [%]	100.0	99.6	100
Redundancy	21.4	19.9	20.3
CC(1/2)		1.000	0.927

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1 M imidazole-HCl (pH 6.5), 10% PEG 3350, 10% 2-methyl-2,4-pentanediol and 50 mM ammonium formate