7SFE

Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Inhibitor GSK3830334A

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	161.969, 78.494, 117.562
Unit cell angles	90.00, 125.83, 90.00

Refinement procedure

Resolution	42.130 - 2.550
R-factor	0.2031
Rwork	0.201
R-free	0.23630
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6x9j
RMSD bond length	0.002
RMSD bond angle	0.536
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]	42.140	2.640
High resolution limit [Å]	2.550	2.550
Rmerge	0.142	0.845
Rpim	0.064	0.492
Number of reflections	38168	3527
<I/σ(I)>	11.1	1.3
Completeness [%]	98.0	91.7
Redundancy	5.5
CC(1/2)		0.429

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)