3SR4

Crystal Structure of Human DOT1L in Complex with a Selective Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	93
Detector technology	IMAGE PLATE
Collection date	2011-06-07
Detector	RIGAKU RAXIS HTC
Wavelength(s)	1.54178
Spacegroup name	P 65
Unit cell lengths	152.753, 152.753, 50.889
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.550 - 2.500
R-factor	0.234
Rwork	0.234
R-free	0.27400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nw3
RMSD bond length	0.007
RMSD bond angle	1.300
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	CNS (1.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.540
High resolution limit [Å]	2.500	2.500
Number of reflections	23040
<I/σ(I)>	18	3
Completeness [%]	96.9	100
Redundancy	12.9	13

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.3	295	PROTEIN SOLUTION: 20 mM Tris, pH 8.0, 200 mM NaCl, 1 mM EDTA, 10% glycerol, 3 mM inhibitor, 3 mM TCEP. RESERVOIR SOLUTION: 0.1 M HAC, pH 5.3, 1.25-1.7 M (NH4)2SO4. , VAPOR DIFFUSION, HANGING DROP, temperature 295K