7NS9

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-16
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.979
Spacegroup name	P 41 21 2
Unit cell lengths	60.674, 60.674, 141.086
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.000 - 1.750
R-factor	0.1909
Rwork	0.189
R-free	0.23540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2een
RMSD bond length	0.008
RMSD bond angle	0.830
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]	46.000	1.813
High resolution limit [Å]	1.750	1.750
Number of reflections	25885	2581
<I/σ(I)>	11.44
Completeness [%]	94.3
Redundancy	2
CC(1/2)	0.999	0.352

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	Reservoir: 0.2 M NaCl, 0.1 M Na/KPO4 pH 6.2, 20% (w/v) PEG 1000 buffer: 200 mM NaCl, 50 mM Tris, pH 9.0