6P0B

Human DNA Ligase 1 (E346A/E592A) Bound to an Adenylated, dideoxy Terminated DNA nick with 200 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	71.866, 101.398, 115.606
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.428 - 2.203
R-factor	0.1717
Rwork	0.170
R-free	0.20560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1x9n
RMSD bond length	0.005
RMSD bond angle	0.730
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	2.280
High resolution limit [Å]	2.200	4.740	2.200
Rmerge	0.107	0.040	1.245
Rmeas	0.119	0.045	1.381
Rpim	0.051	0.019	0.591
Total number of observations	227628
Number of reflections	43118	4543	4245
<I/σ(I)>	6.2
Completeness [%]	99.6	98.9	99.7
Redundancy	5.3	5.1	5.4
CC(1/2)		0.999	0.522

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