6U17

Human thymine DNA glycosylase bound to DNA with 2'-F-5-carboxyl-dC substrate analog

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	2017-11-26
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97946
Spacegroup name	C 1 2 1
Unit cell lengths	96.870, 52.760, 81.620
Unit cell angles	90.00, 95.25, 90.00

Refinement procedure

Resolution	43.250 - 1.550
R-factor	0.191
Rwork	0.189
R-free	0.22400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5t2w
RMSD bond length	0.010
RMSD bond angle	0.980
Data reduction software	MOSFLM
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	81.270	81.270	1.580
High resolution limit [Å]	1.550	8.490	1.550
Rmerge	0.145	0.068	5.336
Rmeas	0.148	0.069	5.499
Rpim	0.030	0.013	1.280
Total number of observations	1235432	10475	43681
Number of reflections	56857	399	2528
<I/σ(I)>	9.4	37.1	0.8
Completeness [%]	95.5	99.6	86.7
Redundancy	21.7	26.3	17.3
CC(1/2)	0.999	0.999	0.343

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	295	PEG3350, sodium Acetate, Ammonium acetate