4ER3

Crystal Structure of Human DOT1L in complex with inhibitor EPZ004777

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-29
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.979310
Spacegroup name	P 65
Unit cell lengths	155.705, 155.705, 48.486
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.000 - 2.400
R-factor	0.2519
Rwork	0.250
R-free	0.28190
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.154
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.859	45.626	2.530
High resolution limit [Å]	2.400	7.590	2.400
Rmerge		0.054	0.715
Total number of observations		7683	40829
Number of reflections	26567
<I/σ(I)>	12.7	25.5	3
Completeness [%]	99.7	90.2	100
Redundancy	11	9.5	10.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	1.6M (NH4)2SO4, 0.01M MgCl2, 0.1M NaCaCo, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K