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) |