9S03

X-ray structure of the S1_11 sulfatase MfFcsGS1_11 from Mariniflexile fucanivorans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-28
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9801
Spacegroup name	P 21 21 21
Unit cell lengths	60.196, 91.048, 109.363
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.520 - 1.370
R-factor	0.1461
Rwork	0.145
R-free	0.16920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.963
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.880	1.440
High resolution limit [Å]	1.370	1.370
Number of reflections	125387	17898
<I/σ(I)>	27.1
Completeness [%]	99.2
Redundancy	13.3
CC(1/2)	1.000	0.903

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20% (w/v) PEG 3,350 100 mM Ammonium sulfate 2 mM Calcium chloride 100 mM MES pH 6.5