9THW

Bacteriodes thetaiotamicron sulphatase BT1636_S77C in complex with Molybdate 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)	0.7601
Spacegroup name	P 21 21 21
Unit cell lengths	74.700, 87.260, 103.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.560 - 1.400
Rwork	0.131
R-free	0.15700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.820
Data reduction software	XDS
Data scaling software	Aimless
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]	51.560	51.560	1.420
High resolution limit [Å]	1.400	7.670	1.400
Rmerge	0.105	0.039	3.830
Rmeas	0.114	0.042	4.144
Rpim	0.042	0.016	1.575
Number of reflections	132964	941	6486
<I/σ(I)>	10	49.4	0.7
Completeness [%]	100.0	99.7	100
Redundancy	13.7	11.2	13.4
CC(1/2)	0.999	0.999	0.501

Crystallization Conditions

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