9THV

Bacteriodes thetaiotamicron sulphatase BT1636_S77C in complex with Chromate 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)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	74.651, 87.594, 103.322
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.810 - 1.700
Rwork	0.153
R-free	0.19430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.638
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]	66.810	66.810	1.730
High resolution limit [Å]	1.700	9.000	1.700
Rmerge	0.108	0.031	2.081
Rmeas	0.116	0.033	2.242
Rpim	0.044	0.013	0.832
Number of reflections	75194	603	3917
<I/σ(I)>	10	69.5	0.4
Completeness [%]	100.0	100	100
Redundancy	13.6	11.3	14.1
CC(1/2)	0.999	0.999	0.658

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	40% MPD, 5% PEG 8000, 100 mM Sodium Cacodylate pH 6.5