9YHY

DNA ligase 1 wild-type in complex with nick containing 3'-8oxodG:C captured at pre-catalytic stage

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	63.511, 115.591, 126.225
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.760 - 2.760
R-factor	0.2324
Rwork	0.228
R-free	0.28280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.640
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]	25.000	2.830
High resolution limit [Å]	2.760	2.760
Rmerge	0.081	1.210
Rmeas	0.088	1.060
Number of reflections	46126	3347
<I/σ(I)>	16.57
Completeness [%]	99.7
Redundancy	6.9
CC(1/2)	0.999	0.776

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	296	100 mM MES(pH 6.2), 200 mM Lithium acetate, 16% (w/v) PEG3350