6PGX
Synthesis of novel tellurides bearing benzensulfonamide moiety as carbonic anhydrase inhibitors with antitumor activity
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 | 2018-02-14 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.953700 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.458, 41.380, 72.430 |
| Unit cell angles | 90.00, 104.41, 90.00 |
Refinement procedure
| Resolution | 40.130 - 1.360 |
| R-factor | 0.11944 |
| Rwork | 0.118 |
| R-free | 0.15237 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6odz |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.850 |
| 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] | 41.400 | 1.380 |
| High resolution limit [Å] | 1.360 | 1.360 |
| Rmerge | 0.071 | 0.484 |
| Rpim | 0.028 | 0.199 |
| Number of reflections | 51332 | 2429 |
| <I/σ(I)> | 15.3 | 3.5 |
| Completeness [%] | 97.6 | 92.4 |
| Redundancy | 7.1 | 6.6 |
| CC(1/2) | 0.999 | 0.893 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 281 | 250 nL 7.5 mg/mL protein + 225 nL well solution (2.5-3.0 M ammonium sulfate, 100 mM Tris buffer, pH 8.0-8.5) + 25 nL microseeds |
