3MNU
Carbonic anhydrase inhibitors: crystallographic and solution binding studies for the interaction of a boron containing aromatic sulfamide with mammalian isoforms I-XV
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 5.2R |
| Synchrotron site | ELETTRA |
| Beamline | 5.2R |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-02-10 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.2 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.080, 41.330, 71.880 |
| Unit cell angles | 90.00, 104.45, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.800 |
| Rwork | 0.174 |
| R-free | 0.20500 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1ca2 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.500 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.067 | 0.350 |
| Number of reflections | 20270 | |
| <I/σ(I)> | 15.4 | 3.16 |
| Completeness [%] | 91.8 | 89.7 |
| Redundancy | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 2.6 M ammonium sulfate, 0.3 M sodium chloride, 0.1 M Tris-HCl, 5 mM 4-(hydroxymercurybenzoate), pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
