3M2Y
Carbonic Anhydrase II in complex with novel sulfonamide inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2008-02-16 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.91841 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.400, 41.400, 72.200 |
| Unit cell angles | 90.00, 104.60, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.170 |
| R-factor | 0.127 |
| Rwork | 0.124 |
| R-free | 0.16100 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1oq5 |
| RMSD bond length | 0.021 |
| RMSD bond angle | 0.030 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | CNS |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.000 | 1.190 |
| High resolution limit [Å] | 1.170 | 1.170 |
| Number of reflections | 79675 | |
| <I/σ(I)> | 16.8 | 5.7 |
| Completeness [%] | 97.3 | 95.4 |
| Redundancy | 3 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.8 | 291 | 2.5 M ammonium sulfate 50 mM Tris 0.1 mM p-chloromercuribenzoic acid 1 mM Sulfonamide, pH 7.8, VAPOR DIFFUSION, SITTING DROP, temperature 291K |
