5WEX
Discovery of new selenoureido analogs of 4-(4-fluorophenylureido) benzenesulfonamides as carbonic anhydrase inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-03-15 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.95372 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.472, 41.502, 72.350 |
Unit cell angles | 90.00, 104.39, 90.00 |
Refinement procedure
Resolution | 41.100 - 1.260 |
R-factor | 0.1193 |
Rwork | 0.118 |
R-free | 0.14655 |
RMSD bond length | 0.015 |
RMSD bond angle | 1.766 |
Data reduction software | DIALS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.100 | 1.280 |
High resolution limit [Å] | 1.260 | 1.260 |
Rmerge | 0.082 | 1.175 |
Rpim | 0.034 | 0.511 |
Number of reflections | 63929 | 3012 |
<I/σ(I)> | 10.6 | 2 |
Completeness [%] | 96.9 | 93.4 |
Redundancy | 6.8 | 6 |
CC(1/2) | 0.999 | 0.609 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.3 | 281 | concentrated CA II at about 10 mg/mL was set up in SD-2 plates with the following ratio of protein plus reservoir plus seeds: 250nL plus 225 nL plus 25 nL. The plate was incubated at 8C and the reservoir condition consisted of 2.9 M ammonium sulfate with 0.1 M Tris buffer at pH 8. 3 |