4X0P

Ternary complex of human DNA polymerase theta C-terminal domain binding ddATP opposite a tetrahydrofuran AP site analog

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	CCD
Collection date	2012-02-15
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.033
Spacegroup name	P 21 21 21
Unit cell lengths	126.921, 136.971, 247.991
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.994 - 3.911
R-factor	0.2438
Rwork	0.241
R-free	0.30160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qsy
RMSD bond length	0.015
RMSD bond angle	1.363
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall
Low resolution limit [Å]	29.994
High resolution limit [Å]	3.900
Rmerge	0.205
Number of reflections	74685
<I/σ(I)>	16.7
Completeness [%]	99.7
Redundancy	16.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	291	PEG 2000mme, MPD, potassium chloride, calcium chloride, TRIS buffer, glycerol