6P0E

Human DNA Ligase 1 (E346A,E592A) bound to adenylated DNA containing an 8-oxo guanine:adenine base-pair

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	2017-03-31
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	71.676, 100.939, 115.360
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.266 - 1.850
R-factor	0.1562
Rwork	0.155
R-free	0.18380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1x9n
RMSD bond length	0.006
RMSD bond angle	0.858
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	1.920
High resolution limit [Å]	1.850	3.990	1.850
Rmerge	0.104	0.067	1.406
Rmeas	0.112	0.072	1.529
Rpim	0.041	0.026	0.592
Total number of observations	534920
Number of reflections	71710	7521	7098
<I/σ(I)>	7.8
Completeness [%]	100.0	99.9	100
Redundancy	7.5	7.3	6.4
CC(1/2)		0.995	0.543

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