7NSD

Triphosphate tunnel metalloenzyme from Sulfolobus acidocaldarius in complex with ATP 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	60.670, 60.670, 139.350
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.750 - 2.190
R-factor	0.225
Rwork	0.224
R-free	0.25310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ns9
RMSD bond length	0.010
RMSD bond angle	1.392
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]	45.750	2.269
High resolution limit [Å]	2.190	2.190
Number of reflections	14072	1367
<I/σ(I)>	17.15
Completeness [%]	100.0
Redundancy	2
CC(1/2)	1.000	0.861

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	Reservoir: 0.2 M Calcium acetate, 0.1 M MES pH 6.0, 20% (w/v) PEG 8000 Protein buffer: 200 mM NaCl, 50 mM Tris, pH 9.0