3M96
Crystal structure of human carbonic anhydrase isozyme II with 5-{[(5-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl}-2-chlorobenzenesulfonamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | EMBL/DESY, HAMBURG BEAMLINE X12 |
| Synchrotron site | EMBL/DESY, HAMBURG |
| Beamline | X12 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-12-17 |
| Detector | MARRESEARCH |
| Wavelength(s) | 0.9443 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.050, 40.921, 71.468 |
| Unit cell angles | 90.00, 104.14, 90.00 |
Refinement procedure
| Resolution | 28.470 - 1.400 |
| R-factor | 0.18 |
| Rwork | 0.176 |
| R-free | 0.21300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3hlj |
| RMSD bond length | 0.032 |
| RMSD bond angle | 2.587 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.2.25) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 28.884 | 1.480 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.095 | 0.253 |
| Total number of observations | 49268 | |
| Number of reflections | 46297 | |
| <I/σ(I)> | 22.9 | 4.4 |
| Completeness [%] | 99.2 | 98.1 |
| Redundancy | 9.3 | 7.4 |
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 |
