9THU

Bacteriodes thetaiotamicron sulphatase BT1636_S77C in complex with Phosphate Ions

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-11-21
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.691
Spacegroup name	P 21 21 21
Unit cell lengths	74.490, 88.140, 103.390
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.440 - 1.400
Rwork	0.122
R-free	0.14470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.911
Data reduction software	XDS
Data scaling software	XDS
Phasing software	DIMPLE
Refinement software	REFMAC (5.8.0431 (refmacat 0.4.105))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	60.440	60.440	1.420
High resolution limit [Å]	1.400	7.670	1.400
Rmerge	0.087	0.040	1.997
Rmeas	0.094	0.043	2.167
Rpim	0.035	0.017	0.838
Number of reflections	134250	947	6570
<I/σ(I)>	11.3	50.3	1.2
Completeness [%]	100.0	99.8	100
Redundancy	13.9	11	13
CC(1/2)	0.999	0.999	0.609

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	40% MPD, 5% PEG 8000, 100 mM sodium cacodylate pH 6.5