3M2X
Carbonic Anhydrase II in complex with novel sulfonamide inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | OTHER |
| Temperature [K] | 110 |
| Detector technology | IMAGE PLATE |
| Collection date | 2009-02-16 |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.200, 41.600, 72.400 |
| Unit cell angles | 90.00, 104.30, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.870 |
| R-factor | 0.163 |
| Rwork | 0.155 |
| R-free | 0.22700 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 2oq5 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.022 |
| 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 | 1.900 |
| High resolution limit [Å] | 1.870 | 1.870 |
| Number of reflections | 20128 | |
| <I/σ(I)> | 16.6 | 4 |
| Completeness [%] | 98.2 | 84.5 |
| Redundancy | 2.8 | 1.8 |
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 |
