6USS

Catalytic S88C mutant of gut microbial sulfatase from Bacteroides fragilis CAG:558

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0332
Spacegroup name	C 2 2 21
Unit cell lengths	122.633, 180.378, 123.692
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.480 - 2.500
R-factor	0.1883
Rwork	0.186
R-free	0.24020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6bia
RMSD bond length	0.008
RMSD bond angle	0.913
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.480	2.589
High resolution limit [Å]	2.500	2.500
Number of reflections	47324	4698
<I/σ(I)>	5.01
Completeness [%]	99.1
Redundancy	4.2
CC(1/2)	0.971	0.708

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	9mg/mL protein 10% (w/v) PEG 8000, 100 mM Potassium phosphate monobasic/ Sodium phosphate dibasic pH 6.2 200 mM Sodium Chloride.