9YHX

DNA ligase 1 E346A/E592A 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	63.967, 116.173, 125.922
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.850 - 2.960
R-factor	0.2077
Rwork	0.203
R-free	0.25250
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.561
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	3.140
High resolution limit [Å]	2.960	2.960
Rmerge	0.094	0.789
Rmeas	0.119	1.012
Number of reflections	20007	2593
<I/σ(I)>	7.2
Completeness [%]	99.5
Redundancy	7.1
CC(1/2)	0.994	0.465

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