6NKV

Ternary complex crystal structure of DNA polymerase Beta with "hot-spot sequence" with beta-gamma CHF analogue of dGTP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-18
Detector	DECTRIS PILATUS3 R 200K-A
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	50.636, 79.707, 55.412
Unit cell angles	90.00, 107.63, 90.00

Refinement procedure

Resolution	23.734 - 1.850
R-factor	0.1667
Rwork	0.164
R-free	0.20280
RMSD bond length	0.007
RMSD bond angle	0.919
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.880
High resolution limit [Å]	1.850	5.020	1.850
Rmerge	0.032	0.023	0.183
Rmeas	0.038	0.027	0.217
Rpim	0.019	0.014	0.115
Total number of observations	119833
Number of reflections	32184	1818	830
<I/σ(I)>	17.8
Completeness [%]	89.7	98.2	46.4
Redundancy	3.7	3.7	3.1
CC(1/2)		0.999	0.966

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	16-18% PEG 3350, 50 mM Imidazole, 350 mM Sodium Acetate