3S9T
Crystal structure of human carbonic anhydrase isozyme II with 2-chloro-5-{[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]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 | 2010-11-13 |
| Detector | MARMosaic, 225 mm |
| Wavelength(s) | 0.9748 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.012, 41.058, 71.839 |
| Unit cell angles | 90.00, 104.15, 90.00 |
Refinement procedure
| Resolution | 69.670 - 1.300 |
| R-factor | 0.148 |
| Rwork | 0.143 |
| R-free | 0.19200 |
| Structure solution method | MR |
| Starting model (for MR) | 3hlj |
| RMSD bond length | 0.034 |
| RMSD bond angle | 2.641 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.2.19) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 69.673 | 69.670 | 1.370 |
| High resolution limit [Å] | 1.300 | 4.110 | 1.300 |
| Rmerge | 0.129 | 0.106 | 0.368 |
| Total number of observations | 22693 | 49079 | |
| Number of reflections | 58642 | ||
| <I/σ(I)> | 14 | 5.1 | 1.6 |
| Completeness [%] | 100.0 | 100 | 100 |
| Redundancy | 7 | 11.6 | 5.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7 | 298 | 2.4M Na-Malonate, pH 7, VAPOR DIFFUSION, temperature 298K |
