9YHV

DNA ligase 1 E346A/E592A in complex with nick containing 3'-8oxorG: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	64.122, 115.579, 125.679
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.830 - 2.810
R-factor	0.2243
Rwork	0.221
R-free	0.26240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.515
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]	36.830	2.880
High resolution limit [Å]	2.810	2.810
Rmerge	0.049	0.681
Rmeas	0.058	0.653
Number of reflections	23296	3252
<I/σ(I)>	16.13
Completeness [%]	99.5
Redundancy	3.1
CC(1/2)	0.999	0.797

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	296	100 mM MES (pH 6.0), 150 mM Lithium acetate, 16% (w/v) PEG3350