9CJN

Ligase Cp1B

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X17B1
Synchrotron site	NSLS
Beamline	X17B1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-06-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97933
Spacegroup name	P 21 21 21
Unit cell lengths	69.850, 96.230, 129.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	77.140 - 2.700
R-factor	0.2069
Rwork	0.202
R-free	0.24920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.886
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	77.140	2.800
High resolution limit [Å]	2.700	2.700
Rmerge	0.130	1.220
Number of reflections	24508	2358
<I/σ(I)>	16	2.2
Completeness [%]	99.9
Redundancy	13.1
CC(1/2)	0.999	0.774

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	295	0.1 M MES/imidazole pH 6.5, 10% w/v PEG 20000, 20% v/v PEG MME 550, 0.02 M sodium l-glutamate, 0.02 M dl-alanine, 0.02 M glycine, 0.02 M dl-lysine HCl, 0.02 M dl-serine