9LHP

Crystal structure of human thymine DNA glycosylase TDG in complex with a covalent inhibitor (1S, 5R)-C-2711

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-01-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.987
Spacegroup name	P 21 21 21
Unit cell lengths	42.697, 73.960, 109.472
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.950 - 2.140
R-factor	0.2077
Rwork	0.206
R-free	0.24260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1wyw
RMSD bond length	0.008
RMSD bond angle	1.093
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.280	2.260
High resolution limit [Å]	2.140	2.140
Rmerge	0.097	1.086
Rmeas	0.102	1.156
Rpim	0.032	0.388
Total number of observations	202187	22309
Number of reflections	19522	2551
<I/σ(I)>	17.6	2.4
Completeness [%]	98.7
Redundancy	10.4	8.7
CC(1/2)	0.999	0.626

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	25% PEG3350, 0.1M TRIS, PH 8.5, 0.2M MAGNESIUM CHLORIDE