9YHW

DNA ligase 1 E346A/E592A in complex with nick containing 3'-8oxodG:A captured at pre-catalytic stage

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE 7B2
Synchrotron site	CHESS
Beamline	7B2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-10-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9686
Spacegroup name	P 21 21 21
Unit cell lengths	74.490, 100.122, 115.239
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.860 - 2.560
R-factor	0.1855
Rwork	0.182
R-free	0.22930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.548
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((1.21.1_5286: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.630
High resolution limit [Å]	2.560	2.560
Rmerge	0.169	0.974
Rmeas	0.172	0.993
Number of reflections	28317	2043
<I/σ(I)>	22.31
Completeness [%]	99.8
Redundancy	13.5
CC(1/2)	0.999	0.919

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	296	100 mM MES (pH 6.5), 100 mM Lithium acetate, 12% (w/v) PEG3350