7SX5

Crystal structure of ligase I with nick duplexes containing mismatch A:C

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE 7B2
Synchrotron site	CHESS
Beamline	7B2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9686
Spacegroup name	P 21 21 21
Unit cell lengths	63.755, 116.407, 126.012
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.960 - 2.800
R-factor	0.1772
Rwork	0.175
R-free	0.21190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7sum
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.850
High resolution limit [Å]	2.800	2.800
Number of reflections	36695	1273
<I/σ(I)>	21.2
Completeness [%]	99.9
Redundancy	6.3
CC(1/2)	0.947	0.707

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.6	293	100 mM MES pH 6.6, 100 mM lithium acetate, 20% (w/v) polyethylene glycol PEG3350