8XU3

Crystal structure of a sulfotransferase S4 from in complex with PAP and PNP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-18
Detector	DECTRIS PILATUS 12M
Wavelength(s)	0.9785
Spacegroup name	P 43 21 2
Unit cell lengths	77.957, 77.957, 140.570
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.560 - 1.820
R-factor	0.1749
Rwork	0.174
R-free	0.20090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.920
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.370	1.860
High resolution limit [Å]	1.820	1.820
Rmerge	0.078	0.832
Rmeas	0.079	0.847
Rpim	0.015	0.160
Total number of observations	1135627	64116
Number of reflections	39722	2331
<I/σ(I)>	33.8	4.7
Completeness [%]	100.0
Redundancy	28.6	27.5
CC(1/2)	1.000	0.946

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