9NE1

Crystal structure of a bacterial DOT1L methyl-transferase in complex with S-adenosyl homocysteine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	107
Detector technology	IMAGE PLATE
Collection date	2024-02-28
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 31 2 1
Unit cell lengths	69.444, 69.444, 80.769
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.180 - 2.110
R-factor	0.222
Rwork	0.217
R-free	0.27000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.595
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.180	2.220
High resolution limit [Å]	2.100	2.100
Rmerge	0.176	2.433
Rmeas	0.214	2.943
Rpim	0.118	1.617
Total number of observations	37738	5300
Number of reflections	12928	1803
<I/σ(I)>	3.1	0.4
Completeness [%]	96.3
Redundancy	2.9	2.9
CC(1/2)	0.991	0.160

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	HEPES, pH 8, TCEP, PEG3350