4RT2

Ternary complex crystal structure of DNA polymerase Beta with (alpha,beta)-CH2-(beta,gamma)-NH-dTTP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2014-02-07
Detector	RIGAKU SATURN 92
Wavelength(s)	1.54108
Spacegroup name	P 1 21 1
Unit cell lengths	50.587, 79.409, 55.315
Unit cell angles	90.00, 107.27, 90.00

Refinement procedure

Resolution	21.239 - 1.920
R-factor	0.1787
Rwork	0.176
R-free	0.21080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fms
RMSD bond length	0.007
RMSD bond angle	1.020
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.990
High resolution limit [Å]	1.920	4.140	1.920
Rmerge	0.084	0.047	0.493
Number of reflections	30067
<I/σ(I)>	13.8
Completeness [%]	94.0	97.9	67.4
Redundancy	3.6	3.6	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	291	16-18% PEG3350, pH 7.5, vapor diffusion, temperature 291K