4ER5

Crystal structure of human DOT1L in complex with 2 molecules of 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	2011-10-29
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.979310
Spacegroup name	P 65
Unit cell lengths	150.605, 150.605, 53.179
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.240 - 2.570
R-factor	0.1964
Rwork	0.195
R-free	0.21770
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.011
RMSD bond angle	1.307
Data scaling software	SCALA (3.3.16)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.243	49.297	2.710
High resolution limit [Å]	2.570	8.130	2.570
Rmerge		0.031	0.939
Total number of observations		6796	36548
Number of reflections	22277
<I/σ(I)>	21.2	20.4	0.7
Completeness [%]	100.0	99.1	100
Redundancy	11	9	11.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	293	3.5 M NaFormate, 0.1 M NaAcet, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K