9YSH

Allosteric inhibitor of human DNA polymerase theta

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-31
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	249.130, 66.634, 151.939
Unit cell angles	90.00, 122.73, 90.00

Refinement procedure

Resolution	65.510 - 2.710
R-factor	0.2213
Rwork	0.220
R-free	0.25130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.473
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419+SVN)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.510	2.750
High resolution limit [Å]	2.706	2.706
Rmerge	0.118	1.268
Rmeas	0.140	1.505
Rpim	0.074	0.803
Number of reflections	199656	9155
<I/σ(I)>	6.77	0.91
Completeness [%]	99.1	93.09
Redundancy	3.5	3.4
CC(1/2)	0.934	0.426

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	14% PEG 3350, 200 mM sodium-potassium tartrate, 6% glycerol, 0.02% sucrose monolaurate, and 20 mM spermine tetrahydrochloride