9IX8

Crystallization and structural characterization of phosphopentomutase from the hyperthermophilic archaeon Thermococcus kodakarensis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-18
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.90
Spacegroup name	P 1 21 1
Unit cell lengths	79.772, 97.575, 128.150
Unit cell angles	90.00, 94.00, 90.00

Refinement procedure

Resolution	50.000 - 2.390
R-factor	0.2033
Rwork	0.201
R-free	0.27378
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.721
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	7.100	2.530
High resolution limit [Å]	2.390	5.050	2.390
Rmerge	0.125	0.062	1.039
Rmeas	0.135	0.067	0.500
Number of reflections	77057	5332	12137
<I/σ(I)>	10.48		1.57
Completeness [%]	98.9		97
Redundancy	7		6.8
CC(1/2)	0.998	0.998	0.700

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% v/v PEG300, 10% v/v Glycerol, 0.1 M Tris-HCl- pH 8.5, 5% w/v PEG8000