8V6S

Crystal structure of PcThsA in complex with Imidazole Adenine Dinucleotide

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	2023-07-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	41.856, 87.705, 65.262
Unit cell angles	90.00, 97.13, 90.00

Refinement procedure

Resolution	41.530 - 1.600
R-factor	0.1937
Rwork	0.192
R-free	0.21880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.089
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.860	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.081	1.242
Rmeas	0.089	1.344
Rpim	0.035	0.511
Number of reflections	60808	2968
<I/σ(I)>	11.3
Completeness [%]	98.7
Redundancy	6.6
CC(1/2)	0.998	0.770

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	14-24% w/v PEG 6000 0.2 M magnesium chloride and 0.1 M sodium acetate buffer pH 5.0