8FAL

Masking thiol reactivity with thioamide-based MBPs- carbonic anhydrase II complexed with benzo[d]thiazole-2(3H)-thione

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	CCD
Collection date	2022-06-07
Detector	APEX II CCD
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	42.009, 41.143, 71.915
Unit cell angles	90.00, 104.56, 90.00

Refinement procedure

Resolution	35.420 - 1.370
R-factor	0.1911
Rwork	0.190
R-free	0.22240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.237
Data reduction software	APEX
Data scaling software	APEX
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.420	1.420
High resolution limit [Å]	1.370	1.370
Rmerge	0.060
Number of reflections	88780	2136
<I/σ(I)>	11
Completeness [%]	99.0
Redundancy	4
CC(1/2)	0.999	0.335

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	2.6-3.0 M Ammonium sulfate in 50 mM Tris-Sulfate (pH 8)