9YHU

DNA ligase 1 E346A/E592A in complex with nick containing 3'-8oxorG:A captured at post-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	74.668, 101.941, 116.004
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.560 - 1.960
R-factor	0.1725
Rwork	0.172
R-free	0.20350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.107
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	2.080
High resolution limit [Å]	1.960	1.960
Rmerge	0.037	0.238
Rmeas	0.035	0.218
Number of reflections	121298	19678
<I/σ(I)>	21.12
Completeness [%]	98.6
Redundancy	3.5
CC(1/2)	0.999	0.974

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	296	100 mM MES (pH 6.5), 200 mM Lithium acetate, 12% (w/v) PEG3350