6T1N

Crystal structure of MLLT1 (ENL) YEATS domain in complexed with benzimidazole-amide derivative 5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	P 43 21 2
Unit cell lengths	49.014, 49.014, 132.425
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.970 - 1.950
R-factor	0.2116
Rwork	0.209
R-free	0.26600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6hq0
RMSD bond length	0.011
RMSD bond angle	1.199
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.010	49.010	2.020
High resolution limit [Å]	1.950	7.550	1.950
Rmerge	0.082	0.058	0.735
Rmeas	0.092	0.064	0.840
Rpim	0.033	0.025	0.304
Number of reflections	12512	271	1201
<I/σ(I)>	9.8		2.2
Completeness [%]	100.0	99.7	100
Redundancy	7.1	6.1	7.4
CC(1/2)	0.997	0.996	0.830

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293.15	25% PEG 3350, 0.2M sodium chloride, 0.1M bis-tris pH 5.5