6OE1
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 | 42.336, 41.447, 72.073 |
| Unit cell angles | 90.00, 104.32, 90.00 |
Refinement procedure
| Resolution | 39.980 - 1.450 |
| R-factor | 0.14835 |
| Rwork | 0.147 |
| R-free | 0.16600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6c7x |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.957 |
| 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] | 40.000 | 1.470 |
| High resolution limit [Å] | 1.450 | 1.450 |
| Rmerge | 0.057 | 0.147 |
| Rpim | 0.022 | 0.063 |
| Number of reflections | 39477 | 1476 |
| <I/σ(I)> | 21.5 | 8.3 |
| Completeness [%] | 91.6 | 69.6 |
| Redundancy | 7.2 | 5.9 |
| CC(1/2) | 0.999 | 0.983 |
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) |
