8I1O

Crystal structure of APSK2 domain from human PAPSS2 in complex with exogenous APS and ADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9875
Spacegroup name	P 1 21 1
Unit cell lengths	64.725, 53.035, 130.639
Unit cell angles	90.00, 102.44, 90.00

Refinement procedure

Resolution	48.972 - 2.400
R-factor	0.1935
Rwork	0.192
R-free	0.22980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ofx
RMSD bond length	0.012
RMSD bond angle	1.780
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.20)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.490
High resolution limit [Å]	2.400	5.170	2.400
Rmerge	0.156	0.107	0.355
Total number of observations	121780
Number of reflections	31651	3284	3096
<I/σ(I)>	6.2
Completeness [%]	92.2	92	91.5
Redundancy	3.8	4	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.2 M Ammonium citrate dihydrate, pH7.0 and 20% w/v PEG3350