3ABT

Crystal Structure of LSD1 in complex with trans-2-pentafluorophenylcyclopropylamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	CCD
Collection date	2008-04-15
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000000
Spacegroup name	P 61 2 2
Unit cell lengths	183.840, 183.840, 109.150
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.730 - 3.200
R-factor	0.231
Rwork	0.231
R-free	0.27200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dw4
RMSD bond length	0.003
RMSD bond angle	0.900
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.340
High resolution limit [Å]	3.200	3.210
Rmerge		0.612
Total number of observations	177168
Number of reflections	18396
<I/σ(I)>	9.77	2.11
Completeness [%]	99.0	98.2
Redundancy	8.7	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	278	3-10% PEG 2000 Monomethyl ether, 0.1M Hepes pH 7.5, 0.2M magnesium chloride, 0.1M cacodylate, 5mM Tranylcypromine-derivative, VAPOR DIFFUSION, HANGING DROP, temperature 278K
1	VAPOR DIFFUSION, HANGING DROP	7.5	278	3-10% PEG 2000 Monomethyl ether, 0.1M Hepes pH 7.5, 0.2M magnesium chloride, 0.1M cacodylate, 5mM Tranylcypromine-derivative, VAPOR DIFFUSION, HANGING DROP, temperature 278K