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. |