9BS4

DNA Ligase 1 E346A/E592A double mutant with 5'-rG:C

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	2023-02-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	71.288, 117.244, 101.558
Unit cell angles	90.00, 96.71, 90.00

Refinement procedure

Resolution	19.880 - 2.400
R-factor	0.1915
Rwork	0.190
R-free	0.23710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.596
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.440
High resolution limit [Å]	2.400	2.400
Rmeas	0.173
Rpim	0.066	0.437
Number of reflections	64604	3189
<I/σ(I)>	17	1.625
Completeness [%]	99.8
Redundancy	6.7
CC(1/2)	0.981	0.599

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.3	298.5	100mM MES pH 5.3, 18% PEG3350, 100mM Lithium acetate