4ER0

Crystal Structure of human DOT1L in complex with inhibitor FED1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-30
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97907
Spacegroup name	P 65
Unit cell lengths	150.590, 150.590, 52.878
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.000 - 2.500
R-factor	0.2385
Rwork	0.237
R-free	0.27180
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.017
RMSD bond angle	1.020
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.070	0.027	0.825
Number of reflections	24065
<I/σ(I)>	7.2		2.35
Completeness [%]	100.0	100	100
Redundancy	11.1	10.3	11

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	293	3.5 M NaFormate, 0.1 M NaAcet, 0.5 mM inhibitor in H2O, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K