7NSA

Triphosphate tunnel metalloenzyme from Sulfolobus acidocaldarius in complex with pyrophosphate and calcium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.976
Spacegroup name	P 41 21 2
Unit cell lengths	60.545, 60.545, 141.627
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.020 - 1.950
R-factor	0.226
Rwork	0.225
R-free	0.24580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ns9
RMSD bond length	0.018
RMSD bond angle	1.922
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]	46.020	2.020
High resolution limit [Å]	1.950	1.950
Number of reflections	19769	1955
<I/σ(I)>	16.6
Completeness [%]	98.9
Redundancy	2
CC(1/2)	0.999	0.729

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	Reservoir: 0.17 M Ammonium acetate, 0.085 M Sodium acetate pH 4.6, 25.5% (w/v) PEG 4000, 15% (v/v) glycerol Protein buffer: 200 mM NaCl, 50 mM Tris, pH 9.0