4ER7

Crystal Structure of human DOT1L in complex with inhibitor SGC0947

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	2011-12-09
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.979310
Spacegroup name	P 65
Unit cell lengths	150.617, 150.617, 52.800
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.000 - 2.200
R-factor	0.2192
Rwork	0.218
R-free	0.24180
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.014
RMSD bond angle	1.380
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]	43.233	43.233	2.320
High resolution limit [Å]	2.200	6.960	2.200
Rmerge		0.047	0.835
Total number of observations		10118	57845
Number of reflections	34959
<I/σ(I)>	13.2	12.5	0.9
Completeness [%]	99.7	91	100
Redundancy	11.4	9.4	11.4

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