6N2S

Ternary complex crystal structure of DNA polymerase Beta with 5-carboxy-dC (5-caC) at the templating position

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2017-09-06
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	49.066, 79.631, 55.427
Unit cell angles	90.00, 106.46, 90.00

Refinement procedure

Resolution	25.222 - 2.457
R-factor	0.2112
Rwork	0.202
R-free	0.28960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fms
RMSD bond length	0.009
RMSD bond angle	1.117
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.490
High resolution limit [Å]	2.450	6.650	2.450
Rmerge	0.093	0.049	0.472
Rmeas	0.112	0.058	0.596
Rpim	0.061	0.032	0.358
Total number of observations	46211
Number of reflections	14763	762	641
<I/σ(I)>	11
Completeness [%]	98.6	97.2	86.9
Redundancy	3.1	3.2	2.2
CC(1/2)		0.996	0.813

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	16-18% PEG 2000 Monomethyl Ether