7SUM

Crystal structure of human ligase I with nick duplexes containing cognate A:T

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	65.255, 116.589, 124.156
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.930 - 2.900
R-factor	0.183
Rwork	0.180
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6p0d
Data reduction software	HKL-2000
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	2.950
High resolution limit [Å]	2.900	2.900
Rmerge	0.126
Number of reflections	21707	1042
<I/σ(I)>	2.8
Completeness [%]	99.9
Redundancy	12.2
CC(1/2)	0.995	0.827

Crystallization Conditions

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