8OO8

Three-Dimensional Structure of Human Carbonic Anhydrase II in Complex with a Covalent Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	P 1 21 1
Unit cell lengths	42.450, 41.570, 72.790
Unit cell angles	90.00, 104.40, 90.00

Refinement procedure

Resolution	70.500 - 1.400
R-factor	0.18614
Rwork	0.185
R-free	0.21516
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.667
Data scaling software	SCALA
Refinement software	REFMAC (5.8.0350)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.500	1.470
High resolution limit [Å]	1.400	1.400
Rmerge	0.143	0.482
Number of reflections	47352	6981
<I/σ(I)>	6.5	3
Completeness [%]	96.9	98
Redundancy	5	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	A 9 0.06 M Divalents 0.1 M Buffer System 3 8.5 30 % v/v Precipitant Mix 1 0.06 M Magnesium chloride hexahydrate; 0.06 M Calcium chloride dihydrate, 0.1 M Tris pH 8.5, 20% v/v PEG 500 MME; 10 % w/v PEG 20000. (Morpheus A-9)