6BOZ

Structure of human SETD8 in complex with covalent inhibitor MS4138

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2016-11-08
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	31.560, 68.060, 125.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.950 - 2.400
R-factor	0.182
Rwork	0.179
R-free	0.24190
RMSD bond length	0.007
RMSD bond angle	0.916
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	62.950	68.060	2.530
High resolution limit [Å]	2.400	7.590	2.400
Rmerge		0.085	0.361
Rmeas	0.129	0.102	0.437
Rpim	0.066	0.055	0.242
Total number of observations	39948
Number of reflections	11209	426	1550
<I/σ(I)>	8.2	5.3	1.8
Completeness [%]	99.5	99.6	97.8
Redundancy	3.6	3.1	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	290	20% (w/v) PEG 6,000, 0.2 M MgCl, 0.1 M HEPES (pH 7.0)