6P0A

Human DNA Ligase 1 Bound to an Adenylated, dideoxy Terminated DNA nick with 2 mM Mg2+

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	2018-02-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0332
Spacegroup name	P 21 21 21
Unit cell lengths	62.644, 110.847, 115.538
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.509 - 2.050
R-factor	0.1716
Rwork	0.170
R-free	0.20330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1x9n
RMSD bond length	0.003
RMSD bond angle	0.663
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1_2155))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.120
High resolution limit [Å]	2.050	4.420	2.050
Rmerge	0.130	0.035	1.331
Rmeas	0.141	0.038	1.452
Rpim	0.055	0.015	0.571
Total number of observations	324564
Number of reflections	50667	5337	4932
<I/σ(I)>	6
Completeness [%]	98.2	98	96.9
Redundancy	6.4	6.2	6.2
CC(1/2)		0.999	0.447

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	100 mM MES, 100 mM Lithium Acetate, 15 % (w/v) PEG 3350