7NS8

Triphosphate tunnel metalloenzyme from Sulfolobus acidocaldarius

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)	0.979003
Spacegroup name	P 41 21 2
Unit cell lengths	57.660, 57.660, 139.150
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.400 - 2.300
R-factor	0.2273
Rwork	0.226
R-free	0.25720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2een
RMSD bond length	0.011
RMSD bond angle	1.153
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.400	2.383
High resolution limit [Å]	2.300	2.300
Rmerge	0.011
Rmeas	0.016
Number of reflections	11068	1074
<I/σ(I)>	29.77
Completeness [%]	100.0
Redundancy	2
CC(1/2)	1.000	0.993

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	Reservoir: 0.2 M Lithium sulfate, 0.1 M CAPS pH 10.5, 2 M Ammonium sulfate Protein Buffer: 200 mM NaCl, 50 mM Tris, pH 9.0