6P0D

Human DNA Ligase 1 (E346A/E592A) Bound to an Adenylated, hydroxyl terminated DNA nick

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	2017-03-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	71.793, 101.227, 115.368
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.276 - 1.750
R-factor	0.1605
Rwork	0.160
R-free	0.17870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1x9n
RMSD bond length	0.004
RMSD bond angle	0.706
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	1.810
High resolution limit [Å]	1.750	3.770	1.750
Rmerge	0.104	0.064	1.016
Rmeas	0.114	0.072	1.201
Rpim	0.047	0.032	0.626
Total number of observations	510358
Number of reflections	86232	8948	8077
<I/σ(I)>	7.8
Completeness [%]	99.2	98.4	93.9
Redundancy	5.9	5.3	3.4
CC(1/2)		0.989	0.408

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