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. |