6XBU

polymerase domain of polymerase-theta

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-21
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0332
Spacegroup name	P 31 2 1
Unit cell lengths	99.520, 99.520, 193.150
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.760 - 3.290
R-factor	0.2526
Rwork	0.250
R-free	0.28070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x0q
RMSD bond length	0.014
RMSD bond angle	1.763
Data reduction software	XDS
Data scaling software	PROCOR
Phasing software	PHASER (2.8.0)
Refinement software	PHENIX (1.12-2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.770	3.310
High resolution limit [Å]	3.200	3.200
Rmerge	0.304	3.251
Number of reflections	32393	1847
<I/σ(I)>	9.5	1.1
Completeness [%]	99.9	99.9
Redundancy	13.2	13.2
CC(1/2)	0.998	0.695

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	291	20% (w/v) Ethanol