6NKY

Ternary complex crystal structure of K289M variant 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	CCD
Collection date	2018-06-15
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	50.643, 80.158, 55.251
Unit cell angles	90.00, 107.89, 90.00

Refinement procedure

Resolution	21.982 - 2.094
R-factor	0.2036
Rwork	0.199
R-free	0.25560
RMSD bond length	0.008
RMSD bond angle	0.964
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	2.140
High resolution limit [Å]	2.090	5.700	2.100
Rmerge	0.065	0.057	0.208
Rmeas	0.077	0.068	0.278
Rpim	0.042	0.036	0.182
Number of reflections	22805	1249	505
<I/σ(I)>	15
Completeness [%]	92.2	97.7	41.2
Redundancy	2.9	3.4	1.6
CC(1/2)		0.994	0.868

Crystallization Conditions

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