8UCH

Thermophilic RNA Ligase from Palaeococcus pacificus K92A + ATP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.953659
Spacegroup name	C 2 2 21
Unit cell lengths	82.020, 97.251, 140.101
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.720 - 2.140
R-factor	0.1721
Rwork	0.170
R-free	0.20460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.785
Data reduction software	Zanuda (v7.1)
Data scaling software	XDS (v7.1)
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.720	46.720
High resolution limit [Å]	2.140	2.217
Rmerge	0.109	0.968
Number of reflections	31266	3098
<I/σ(I)>	16.75	2.55
Completeness [%]	100.0
Redundancy	13.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291.15	80 mM strontium chloride hexahydrate, 20 mM magnesium chloride hexahydrate, 40 mM sodium cacodylate trihydrate pH 7.0, 20% v/v (+/-)-2-methyl-2,4-pentanediol, 12 mM spermine tetrahydrochloride