3M67
Crystal structure of human carbonic anhydrase isozyme II with 2-chloro-5-[(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylsulfanyl)acetyl]benzenesulfonamide
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 | 2009-12-17 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.8120 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.972, 41.007, 71.681 |
| Unit cell angles | 90.00, 104.43, 90.00 |
Refinement procedure
| Resolution | 25.130 - 1.800 |
| R-factor | 0.181 |
| Rwork | 0.176 |
| R-free | 0.22800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2nno |
| RMSD bond length | 0.027 |
| RMSD bond angle | 2.061 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.2.19) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.656 | 1.900 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.052 | 0.222 |
| Total number of observations | 24150 | |
| Number of reflections | 22019 | |
| <I/σ(I)> | 31.5 | 7 |
| Completeness [%] | 99.3 | 99 |
| Redundancy | 7.5 | 7.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 0.1M Na-bicine pH 9.0, 2M Na-Malonate pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
