8GD7

Loop Deleted DNA Polymerase Theta Polymerase Domain in Complex with Double Strand DNA Overhang and Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03320
Spacegroup name	P 31 2 1
Unit cell lengths	171.433, 171.433, 63.167
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.860 - 3.240
R-factor	0.2297
Rwork	0.228
R-free	0.24400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.511
Data reduction software	HKL-2000 (v722)
Data scaling software	HKL-2000 (v722)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.490	3.300
High resolution limit [Å]	3.240	3.240
Rmerge	0.264	2.411
Rmeas	0.272	2.521
Rpim	0.063	0.704
Number of reflections	16950	751
<I/σ(I)>	7.9	1
Completeness [%]	98.4	85.3
Redundancy	17.4	9.6
CC(1/2)	0.996	0.408

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291.15	0.24 M Sodium citrate, 18% (w/v) PEG 3350, 0.1 M Bis Tris Propane pH 7.5