9R83

KOD-H4 DNA polymerase mutant in a ternary complex with HNA:DNA containing six HNA nucleotides and a 2',3'-dideoxycytidine at the 3'-end of the DNA primer complexed to a natural dATP in the active site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-12-09
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.97626
Spacegroup name	P 21 21 21
Unit cell lengths	108.991, 142.003, 149.251
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.120 - 2.800
R-factor	0.2185
Rwork	0.217
R-free	0.25290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.483
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (2.0_5936)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.120	2.830
High resolution limit [Å]	2.797	2.800
Number of reflections	107633	3601
<I/σ(I)>	6.32	1.3
Completeness [%]	97.1	98.71
Redundancy	4.8
CC(1/2)	0.992	0.625

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	10% w/v PEG 8000, 20% v/v ethylene glycol, 0.02 M (each d-glucose, d-mannose, M d-galactose, l-fucose, d-xylose, N-acetyl- d-glucosamine), 0.1 M bicine/Trizma base pH 8.5