7SFF

Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Inhibitor GSK3852279B

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00000
Spacegroup name	C 1 2 1
Unit cell lengths	161.720, 78.237, 117.061
Unit cell angles	90.00, 125.93, 90.00

Refinement procedure

Resolution	38.750 - 2.050
R-factor	0.1825
Rwork	0.181
R-free	0.21690
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6x9j
RMSD bond length	0.003
RMSD bond angle	0.606
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.750	2.120
High resolution limit [Å]	2.050	2.050
Rmerge	0.084	0.558
Rpim	0.039	0.395
Number of reflections	71672	6373
<I/σ(I)>	19.4	1.9
Completeness [%]	97.2
Redundancy	5
CC(1/2)		0.591

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.1	292	14-18% polyethylene glycol (PEG) 3350, 0.1 M citric acid (pH 5.1)