8UWP

Crystal structure of SETDB1 Tudor domain in complex with MR46747

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	PIXEL
Collection date	2022-09-27
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 2
Unit cell lengths	63.285, 141.700, 55.517
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.050 - 1.770
R-factor	0.19999
Rwork	0.199
R-free	0.24243
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.363
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASES
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.790
High resolution limit [Å]	1.760	4.780	1.760
Rmerge	0.077	0.038	0.940
Rmeas	0.082	0.041	1.002
Rpim	0.028	0.015	0.341
Total number of observations	403142
Number of reflections	49143	2368	2422
<I/σ(I)>	7.3
Completeness [%]	99.0	87.1	98.8
Redundancy	8.2	7.7	7.7
CC(1/2)	0.996	0.999	0.881

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.2	291	0.1M Tris pH 8.2, 0.2M NH4SO4, 20% PEG8000, 2mM DTT