8AK4

Structure of the C-terminally truncated NAD+-dependent DNA ligase from the poly-extremophile Deinococcus radiodurans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979260
Spacegroup name	P 21 2 21
Unit cell lengths	70.844, 73.434, 149.942
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	74.970 - 3.360
R-factor	0.2182
Rwork	0.215
R-free	0.27510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	From AlphaFold2
RMSD bond length	0.002
RMSD bond angle	0.487
Data reduction software	autoPROC (1.0.5 (20200918))
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	149.940	3.650
High resolution limit [Å]	3.360	3.360
Rmerge	0.218	1.552
Rpim	0.120	0.739
Number of reflections	7848	393
<I/σ(I)>	5.7	1.3
Completeness [%]	67.1	15.8
Redundancy	3.8	5.2
CC(1/2)	0.991	0.442

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.2M magnesium acetate tetrahydrate, 0.1 M sodium cacodylate pH 6.5, 20 % PEG 8000