3M98
Crystal structure of human carbonic anhydrase isozyme II with 5-(1H-benzimidazol-1-ylacetyl)-2-chlorobenzenesulfonamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | EMBL/DESY, HAMBURG BEAMLINE X13 |
| Synchrotron site | EMBL/DESY, HAMBURG |
| Beamline | X13 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-12-21 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.8120 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.233, 41.112, 72.109 |
| Unit cell angles | 90.00, 104.05, 90.00 |
Refinement procedure
| Resolution | 39.810 - 1.500 |
| R-factor | 0.13976 |
| Rwork | 0.135 |
| R-free | 0.18400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3hlj |
| RMSD bond length | 0.029 |
| RMSD bond angle | 2.224 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.2.19) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.810 | 1.580 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.045 | 0.324 |
| Number of reflections | 37890 | |
| <I/σ(I)> | 35.9 | 6 |
| Completeness [%] | 98.0 | 97.1 |
| Redundancy | 9.9 | 9.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | Crystallization buffer was 0.1M sodium BICINE, pH 9.0, 0.2 M ammonium sulfate and 2M sodium malonate, pH 7.0 made from 1M sodium BICINE and 3.4M sodium malonate, vapor diffusion, sitting drop, temperature 291K |
