5VS2

Human DNA polymerase beta pre-catalytic 8-oxoG:dA extension complex with dTTP bound in Watson-Crick 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	2016-04-01
Detector	RAYONIX MX300HE
Wavelength(s)	0.97931
Spacegroup name	P 1 21 1
Unit cell lengths	50.940, 80.490, 55.660
Unit cell angles	90.00, 107.28, 90.00

Refinement procedure

Resolution	48.640 - 2.330
R-factor	0.1904
Rwork	0.187
R-free	0.24980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rpx
RMSD bond length	0.012
RMSD bond angle	1.614
Data reduction software	iMOSFLM
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.150	53.150	2.410
High resolution limit [Å]	2.330	9.020	2.330
Rmerge	0.071	0.037	0.180
Rmeas	0.084	0.044	0.214
Rpim	0.045	0.023	0.115
Total number of observations	61349
Number of reflections	18374
<I/σ(I)>	12.4
Completeness [%]	99.7	89.3	99.9
Redundancy	3.3	3	3.3
CC(1/2)	0.990	0.996	0.946

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