6X9K

Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Inhibitor GSK3685032A

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	2019-06-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00000
Spacegroup name	C 1 2 1
Unit cell lengths	161.318, 78.336, 117.068
Unit cell angles	90.00, 125.76, 90.00

Refinement procedure

Resolution	40.000 - 2.650
R-factor	0.1847
Rwork	0.182
R-free	0.22790
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6x9i
RMSD bond length	0.004
RMSD bond angle	0.670
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]	40.000	2.740
High resolution limit [Å]	2.650	2.650
Rmerge	0.132	0.749
Rpim	0.048	0.385
Number of reflections	34128	3087
<I/σ(I)>	14.8	1.7
Completeness [%]	98.6	90.3
Redundancy	7.9	4
CC(1/2)		0.545

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)