3M3X
Crystal structure of human carbonic anhydrase isozyme II with 4-{2-[N-(6-methoxy-5-nitropyrimidin-4-yl)amino]ethyl}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 | 2009-12-16 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.8120 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.035, 41.051, 71.805 |
| Unit cell angles | 90.00, 104.39, 90.00 |
Refinement procedure
| Resolution | 31.860 - 1.680 |
| R-factor | 0.16845 |
| Rwork | 0.163 |
| R-free | 0.22167 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2nno |
| RMSD bond length | 0.027 |
| RMSD bond angle | 2.187 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.2.25) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.070 | 1.770 |
| High resolution limit [Å] | 1.680 | 1.680 |
| Rmerge | 0.039 | 0.079 |
| Total number of observations | 29134 | |
| Number of reflections | 26749 | |
| <I/σ(I)> | 50.5 | 17.8 |
| Completeness [%] | 98.3 | 97.6 |
| Redundancy | 11.2 | 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 |
