7C9N

Crystal structure of SETDB1 tudor domain in complexed with Compound 1.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97930
Spacegroup name	P 21 21 21
Unit cell lengths	56.715, 86.670, 102.660
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.113 - 2.472
R-factor	0.1964
Rwork	0.192
R-free	0.27590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6bhd
RMSD bond length	0.016
RMSD bond angle	1.404
Data reduction software	HKL-3000
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.440
High resolution limit [Å]	2.400	2.400
Rmerge		0.352
Number of reflections	18137	18137
<I/σ(I)>	14.75
Completeness [%]	99.8
Redundancy	11.4
CC(1/2)	0.984

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.2M Ammonium tartrate dibasic,pH6.6 20%PEG3350