4Z1K
Carbonic anhydrase inhibitors: Design and synthesis of new heteroaryl-N-carbonylbenzenesulfonamides targeting druggable human carbonic anhydrase isoforms (hCA VII, hCA IX, and hCA XIV)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-06-01 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.91841 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.141, 41.259, 72.095 |
| Unit cell angles | 90.00, 104.43, 90.00 |
Refinement procedure
| Resolution | 39.820 - 1.350 |
| R-factor | 0.1356 |
| Rwork | 0.134 |
| R-free | 0.16960 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.557 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.430 | |
| High resolution limit [Å] | 1.350 | 4.030 | 1.350 |
| Rmerge | 0.038 | 0.015 | 0.448 |
| Rmeas | 0.052 | 0.021 | 0.611 |
| Total number of observations | 193696 | ||
| Number of reflections | 92993 | 3547 | 14462 |
| <I/σ(I)> | 14.11 | 46.76 | 1.88 |
| Completeness [%] | 89.9 | 91.5 | 86.4 |
| Redundancy | 2.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 291 | 50mM Tris-HCl, 1,6 M Sodium Citrate |
