8XGZ

Crystal structure of a sulfotransferase S4 in complex with PAP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17UM
Synchrotron site	SSRF
Beamline	BL17UM
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.987
Spacegroup name	P 43 21 2
Unit cell lengths	77.719, 77.719, 141.209
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.370 - 2.440
R-factor	0.1835
Rwork	0.182
R-free	0.21850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.666
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.580
High resolution limit [Å]	2.440	7.220	2.440
Rmerge		0.122
Rmeas	0.432	0.125
Number of reflections	30837	1182	4908
<I/σ(I)>	10.49
Completeness [%]	99.8
Redundancy	10.5		3.2
CC(1/2)	0.996	0.997	0.711

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	1.6 M (NH4)2SO4, 0.1 M MES pH 6.0, 1% dextran sulfate sodium salt 8000