8JEE

Crystal Structure of Human Carbonic Anhydrase II In-complex with Levosulpiride at 2.96 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	2023-02-24
Detector	Bruker PHOTON II
Wavelength(s)	1.5406
Spacegroup name	P 1 21 1
Unit cell lengths	42.323, 41.774, 71.729
Unit cell angles	90.00, 104.17, 90.00

Refinement procedure

Resolution	19.950 - 2.960
R-factor	0.2191
Rwork	0.218
R-free	0.24820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.010
RMSD bond angle	1.293
Data reduction software	PROTEUM PLUS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.18_3861: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.960	3.140
High resolution limit [Å]	2.960	2.960
Rmeas	0.411	0.524
Number of reflections	5191	819
<I/σ(I)>	18.2
Completeness [%]	99.6
Redundancy	3.3
CC(1/2)	0.740	0.707

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	293	Crystallization solution was comprised of Tris-HCl buffer (50 mM, pH=7.4), and 2.9 M ammonium sulfate. Crystallization drop was comprised of hCA-II, Acetohexamide and reservoir buffer.