5VS1

Human DNA polymerase beta pre-catalytic 8-oxoG:dA extension complex with dTTP bound in non-planar conformation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2016-02-17
Detector	RAYONIX MX300HE
Wavelength(s)	0.97931
Spacegroup name	P 1 21 1
Unit cell lengths	50.600, 80.500, 55.300
Unit cell angles	90.00, 106.90, 90.00

Refinement procedure

Resolution	52.910 - 2.500
R-factor	0.2137
Rwork	0.211
R-free	0.27210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rpx
RMSD bond length	0.009
RMSD bond angle	1.417
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	52.910	52.910	2.600
High resolution limit [Å]	2.500	12.000	2.500
Rmerge	0.052	0.022	0.391
Rmeas	0.071	0.032	0.532
Total number of observations	55105
Number of reflections	27883	207	3025
<I/σ(I)>	12.96	36.47	2.3
Completeness [%]	96.4	79	95.3
Redundancy	1.976	1.826	1.96
CC(1/2)	0.997	0.997	0.746

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	50 mM imidazole pH 7.0-7.5, 350 mM sodium acetate, 16-18% PEG 3350