3MYQ
Crystal structure of human carbonic anhydrase isozyme II with 2-chloro-5-[(1H-imidazo[4,5-c]quinolin-2-ylsulfanyl)acetyl]benzenesulfonamide
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 | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.9443 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.980, 40.910, 71.607 |
| Unit cell angles | 90.00, 104.34, 90.00 |
Refinement procedure
| Resolution | 25.120 - 1.350 |
| R-factor | 0.143 |
| Rwork | 0.139 |
| R-free | 0.18100 |
| Structure solution method | MR |
| Starting model (for MR) | 3hlj |
| RMSD bond length | 0.024 |
| RMSD bond angle | 2.187 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.2.19) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 28.843 | 1.420 |
| High resolution limit [Å] | 1.350 | 1.350 |
| Rmerge | 0.057 | 0.229 |
| Total number of observations | 18500 | |
| Number of reflections | 50807 | |
| <I/σ(I)> | 16.9 | 3.6 |
| Completeness [%] | 98.1 | 97 |
| Redundancy | 2.6 | 2.6 |
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 |
