6HX5
Selenols: a new class of Carbonic Anhydrase inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-2 |
Synchrotron site | ESRF |
Beamline | ID23-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-01-28 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.873 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.414, 41.412, 72.104 |
Unit cell angles | 90.00, 104.29, 90.00 |
Refinement procedure
Resolution | 41.000 - 1.440 |
R-factor | 0.18932 |
Rwork | 0.188 |
R-free | 0.20979 |
RMSD bond length | 0.018 |
RMSD bond angle | 1.912 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0218) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.000 | 1.580 |
High resolution limit [Å] | 1.440 | 1.440 |
Number of reflections | 41176 | |
<I/σ(I)> | 10.93 | |
Completeness [%] | 98.1 | |
Redundancy | 5.37 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 8 | 296 | 1.5 M sodium citrate, Tris 50 mM |