3MHM
Crystal structure of human carbonic anhydrase isozyme II with 4-{[N-(6-benzylamino-5-nitropyrimidin-4-yl)amino]methyl}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 | 2009-12-18 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.81 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.250, 41.171, 72.243 |
| Unit cell angles | 90.00, 104.10, 90.00 |
Refinement procedure
| Resolution | 39.860 - 1.500 |
| R-factor | 0.13727 |
| Rwork | 0.132 |
| R-free | 0.18657 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3hlj |
| RMSD bond length | 0.028 |
| RMSD bond angle | 2.158 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.2.25) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 70.068 | 1.580 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.033 | 0.157 |
| Total number of observations | 20829 | |
| Number of reflections | 37716 | |
| <I/σ(I)> | 25.4 | 5.8 |
| Completeness [%] | 97.3 | 96.1 |
| Redundancy | 4.1 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8 | 293 | 0.1M Na-bicine pH 9, 0.2M ammonium sulfate, 2.4M Na-malonate pH 7, VAPOR DIFFUSION, temperature 293K |
