9I5I

PR1 phage heterodimeric DNA ligase in complex with 21-mer nicked DNA (random sequence)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	80
Detector technology	PIXEL
Collection date	2022-07-16
Detector	DECTRIS EIGER2 X CdTe 9M
Wavelength(s)	0.6702
Spacegroup name	P 1 21 1
Unit cell lengths	69.700, 110.250, 115.520
Unit cell angles	90.00, 96.91, 90.00

Refinement procedure

Resolution	62.670 - 2.650
R-factor	0.2211
Rwork	0.219
R-free	0.26420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.633
Data reduction software	xia2
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	114.680	2.740
High resolution limit [Å]	2.650	2.650
Rmerge	0.354	3.774
Number of reflections	49901	3941
<I/σ(I)>	13.2	0.4
Completeness [%]	98.6
Redundancy	25.9
CC(1/2)	0.996	0.402

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	290	22% PEG 8000 and 100 mM Bis Tris Propane