4Q78
Structure-assisted design of carborane-based inhibitors of carbonic anhydrase
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 | 2012-07-17 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.91841 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.200, 41.725, 72.155 |
| Unit cell angles | 90.00, 104.36, 90.00 |
Refinement procedure
| Resolution | 69.900 - 1.000 |
| R-factor | 0.1759 |
| Rwork | 0.175 |
| R-free | 0.20080 |
| Structure solution method | DIFFERENCE FOURIER |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.534 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.3.20) |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 69.902 | 21.077 | 1.050 |
| High resolution limit [Å] | 0.950 | 3.160 | 0.950 |
| Rmerge | 0.031 | 0.375 | |
| Total number of observations | 12047 | 38311 | |
| Number of reflections | 108781 | ||
| <I/σ(I)> | 10.8 | 18.5 | 1.8 |
| Completeness [%] | 83.1 | 80 | 81.4 |
| Redundancy | 3.5 | 3.5 | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
