7CJT

Crystal Structure of SETDB1 Tudor domain in complexed with (R,R)-59

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2020-04-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	83.335, 69.214, 110.124
Unit cell angles	90.00, 98.93, 90.00

Refinement procedure

Resolution	41.162 - 2.474
R-factor	0.2078
Rwork	0.204
R-free	0.27640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6bhd
RMSD bond length	0.016
RMSD bond angle	1.559
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.400	2.731
High resolution limit [Å]	2.470	2.475
Number of reflections	29988	1505
<I/σ(I)>	12.1
Completeness [%]	99.7
Redundancy	6.6
CC(1/2)	0.997	0.485

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.1%w/v n-Octyl-B-D-glucoside 0.1 M Sodium citrate trihydrate,pH 5.5 22% PEG3350