8E23

Human DNA polymerase theta in complex with allosteric inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-E
Synchrotron site	APS
Beamline	21-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	C 1 2 1
Unit cell lengths	246.850, 69.320, 147.430
Unit cell angles	90.00, 122.55, 90.00

Refinement procedure

Resolution	73.530 - 2.590
R-factor	0.2482
Rwork	0.247
R-free	0.29470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x0q
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	73.530	73.530	2.740
High resolution limit [Å]	2.590	7.740	2.590
Rmerge	0.055	0.021	0.818
Rmeas	0.076	0.030	1.129
Total number of observations	211027
Number of reflections	65106	4464	19480
<I/σ(I)>	8.45	29.31	0.82
Completeness [%]	93.7	92.6	93.8
Redundancy	1.749	1.745	1.75
CC(1/2)	0.998	0.998	0.413

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	18.5 % PEG 3350; 0.2M diammonium tartrate