7OA2

Triphosphate tunnel metalloenzyme from Sulfolobus acidocaldarius in complex with pyrophosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.972
Spacegroup name	P 41 21 2
Unit cell lengths	61.312, 61.312, 138.535
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.910 - 2.700
R-factor	0.291
Rwork	0.289
R-free	0.31840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ns9
RMSD bond length	0.012
RMSD bond angle	1.500
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.910	2.800
High resolution limit [Å]	2.700	2.700
Rmerge	0.034
Rmeas	0.048
Number of reflections	6390	636
<I/σ(I)>	8.7
Completeness [%]	78.5
Redundancy	1.9
CC(1/2)	0.999	0.778

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	Crystals were grown in 1:1 mixtures of JCSG Core IA11 (0.2M Potassium acetate, 20%(w/v) PEG 3350) and 10 mg/ml protein in 200 mM NaCl, 50 mM Tris, pH 9.0