8IGF

Crystal Structure of Human Carbonic Anhydrase II In-complex with 4-Acetylphenylboronic acid at 2.6 A Resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER D8 QUEST
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-10
Detector	Bruker PHOTON II
Wavelength(s)	1.5406
Spacegroup name	P 1 21 1
Unit cell lengths	42.068, 41.029, 71.628
Unit cell angles	90.00, 104.19, 90.00

Refinement procedure

Resolution	20.540 - 2.600
R-factor	0.1995
Rwork	0.197
R-free	0.25260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.009
RMSD bond angle	0.960
Data reduction software	PROTEUM PLUS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.550	2.720
High resolution limit [Å]	2.600	2.600
Rmerge	0.173	0.537
Rmeas	0.204	0.637
Number of reflections	7453	899
<I/σ(I)>	8.3	2.7
Completeness [%]	99.7
Redundancy	3.4
CC(1/2)	0.973	0.715

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Crystallization solution was comprised of Tris-HCl buffer (50 mM, pH=7.4), and 2.9 M ammonium sulfate in sitting drop vapor diffusion setup. Crystallization drop was comprised of hCA-II (10 mg/mL), compound (5 mM) and reservoir buffer.