6G40

Structure of the mouse 8-oxoguanine DNA Glycosylase mOGG1 in complex with ligand TH9525

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-01-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	80.860, 81.335, 168.593
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	81.340 - 2.490
R-factor	0.22013
Rwork	0.218
R-free	0.26258
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ebm
RMSD bond length	0.007
RMSD bond angle	1.138
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	81.340	2.550
High resolution limit [Å]	2.490	2.490
Rmerge	0.077	0.948
Rmeas	0.083	1.028
Rpim	0.032	0.396
Number of reflections	39789	2906
<I/σ(I)>	17.2	2.3
Completeness [%]	100.0	100
Redundancy	13	12.8
CC(1/2)	0.999	0.525

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	294	0.12 M Monosaccharides, 0.1 M Buffer System 2 pH 7.5, 50 % v/v Precipitant Mix 3 (Morpheus screen, Molecular Dimensions)