6OE0
Benzensulfonamides bearing spyrohydantoin moieties act as potent inhibitors of human carbonic anhydrases II and VII and show neuropathic pain attenuating effects
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
Synchrotron site | Australian Synchrotron |
Beamline | MX1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2018-04-13 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.9537 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.369, 41.444, 72.239 |
Unit cell angles | 90.00, 104.59, 90.00 |
Refinement procedure
Resolution | 41.000 - 1.300 |
R-factor | 0.21503 |
Rwork | 0.214 |
R-free | 0.23855 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6c7x |
RMSD bond length | 0.010 |
RMSD bond angle | 1.645 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.000 | 1.320 |
High resolution limit [Å] | 1.300 | 1.300 |
Rmerge | 0.112 | 0.522 |
Rpim | 0.046 | 0.287 |
Number of reflections | 58800 | 2477 |
<I/σ(I)> | 8.9 | 1.9 |
Completeness [%] | 98.1 | 83.2 |
Redundancy | 6.6 | 3.9 |
CC(1/2) | 0.996 | 0.762 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 281 | 200 nL 7 mg/mL protein + 200 nL reservoir (50 mM Tris, pH 8.0-8.2, 2.5-2.8 M ammonium sulfate) |