3MHL
Crystal structure of human carbonic anhydrase isozyme II with 4-{[N-(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}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 | 2009-12-15 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.9720 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.712, 40.677, 70.716 |
| Unit cell angles | 90.00, 104.13, 90.00 |
Refinement procedure
| Resolution | 40.460 - 1.900 |
| R-factor | 0.168 |
| Rwork | 0.162 |
| R-free | 0.21900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2nno |
| RMSD bond length | 0.023 |
| RMSD bond angle | 1.998 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.2.19) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.689 | 2.000 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.076 | 0.252 |
| Total number of observations | 30321 | |
| Number of reflections | 18388 | |
| <I/σ(I)> | 37.9 | 7.5 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 15.3 | 11.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 9 | 293 | 0.1M Na-bicine pH 9, 2.6M Na-malonate pH 7, VAPOR DIFFUSION, temperature 293K |
