9M0M

Crystal structure of a thermophilic family II inorganic pyrophosphatase in Thermodesulfobacterium commune

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-02-02
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.00000
Spacegroup name	P 61 2 2
Unit cell lengths	66.070, 66.070, 451.200
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.320 - 2.080
R-factor	0.1896
Rwork	0.188
R-free	0.22010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.452
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.21.1_5286: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.320	2.210
High resolution limit [Å]	2.080	2.080
Number of reflections	36790	3679
<I/σ(I)>	37.72
Completeness [%]	99.1
Redundancy	17.01
CC(1/2)	0.998	0.616

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		294.3	PEG