4Z1E
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 | ROTATING ANODE |
| Source details | OTHER |
| Temperature [K] | 120 |
| Detector technology | IMAGE PLATE |
| Collection date | 2011-06-01 |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.54179 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.390, 41.450, 72.290 |
| Unit cell angles | 90.00, 104.36, 90.00 |
Refinement procedure
| Resolution | 41.330 - 2.010 |
| R-factor | 0.1754 |
| Rwork | 0.172 |
| R-free | 0.24370 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.532 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.3.20) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 70.031 | 41.450 | 2.050 |
| High resolution limit [Å] | 2.009 | 8.930 | 2.000 |
| Rmerge | 0.050 | 0.259 | |
| Rmeas | 0.085 | ||
| Rpim | 0.043 | 0.038 | 0.182 |
| Total number of observations | 54802 | 731 | 2532 |
| Number of reflections | 14518 | ||
| <I/σ(I)> | 10.9 | 18.9 | 3.5 |
| Completeness [%] | 86.5 | 96.4 | 67.3 |
| Redundancy | 3.8 | 3.5 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 291 | 50mM Tris-HCl, 1,6 M Sodium Citrate |
