9D6N

Loop-Deleted DNA Polymerase Theta in Complex with a dsDNA Overhang and an Allostertic Inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-10
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	1.00003
Spacegroup name	P 32 2 1
Unit cell lengths	171.119, 171.119, 118.026
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	92.320 - 2.430
R-factor	0.2114
Rwork	0.210
R-free	0.23740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.522
Data reduction software	DIALS (3.8)
Data scaling software	DIALS (3.8)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	92.390	2.520
High resolution limit [Å]	2.430	2.430
Rmerge	0.241	3.956
Rmeas	0.247	4.054
Rpim	0.054	0.883
Number of reflections	75169	7435
<I/σ(I)>	12	0.6
Completeness [%]	100.0	99.9
Redundancy	20.3	20.6
CC(1/2)	0.998	0.376

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277.15	0.1M Bis Tris Propane pH 7.5, 16% PEG 3350, 0.23M Sodium Citrate