9UCI

Crystal structure of adenine-sulfotransferase from Bos Taurus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER D8 QUEST
Temperature [K]	288.15
Detector technology	PIXEL
Collection date	2023-06-09
Detector	Bruker PHOTON II
Wavelength(s)	1.542
Spacegroup name	P 61 2 2
Unit cell lengths	50.599, 50.599, 267.800
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.670 - 2.520
R-factor	0.23381
Rwork	0.231
R-free	0.27537
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.362
Data reduction software	HKL-2000 (1.0)
Data scaling software	HKL-2000 (1.0)
Phasing software	MOLREP (1.0)
Refinement software	PHENIX (1.20.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.670	2.620
High resolution limit [Å]	2.520	2.520
Rmerge	0.098	0.742
Rmeas	0.103	0.786
Rpim	0.030	0.258
Number of reflections	7707	7455
<I/σ(I)>	17.2	2.3
Completeness [%]	100.0
Redundancy	11
CC(1/2)	0.998	0.851

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289.15	1.5 M ammonium sulfate, 0.1 M Tris (pH 8.5), 12% glycerol