5T2W

Structure of thymine DNA glycosylase bound to substrate analog 2'-F-5-formyl-dC

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-03-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97946
Spacegroup name	C 1 2 1
Unit cell lengths	83.530, 51.900, 82.030
Unit cell angles	90.00, 101.52, 90.00

Refinement procedure

Resolution	21.370 - 2.200
R-factor	0.1824
Rwork	0.180
R-free	0.22600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5hf7
RMSD bond length	0.010
RMSD bond angle	0.990
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.830	2.270
High resolution limit [Å]	2.200	2.200
Rpim	0.170
Number of reflections	17671
<I/σ(I)>	4.3	0.7
Completeness [%]	99.9	100
Redundancy	10.1	10.2
CC(1/2)	0.982	0.316

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		300	PEG3350, Ammonium Chloride