6X9J

Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Inhibitor GSK3830052

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	2019-10-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00000
Spacegroup name	C 1 2 1
Unit cell lengths	160.058, 77.765, 116.720
Unit cell angles	90.00, 125.35, 90.00

Refinement procedure

Resolution	34.920 - 1.790
R-factor	0.2008
Rwork	0.200
R-free	0.22860
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6x9i
RMSD bond length	0.004
RMSD bond angle	0.742
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.920	1.850
High resolution limit [Å]	1.790	1.790
Rmerge	0.089	1.390
Rpim	0.036	0.686
Number of reflections	103653	7967
<I/σ(I)>	19.6	0.9
Completeness [%]	94.5	72.9
Redundancy	6.7	4.1
CC(1/2)		0.365

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)