3M40
Crystal structure of human carbonic anhydrase isozyme II with 4-[N-(6-chloro-5-nitropyrimidin-4-yl)amino]benzenesulfonamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | EMBL/DESY, HAMBURG BEAMLINE X11 |
| Synchrotron site | EMBL/DESY, HAMBURG |
| Beamline | X11 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2008-12-07 |
| Detector | MAR555 FLAT PANEL |
| Wavelength(s) | 0.8150 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.184, 41.165, 72.477 |
| Unit cell angles | 90.00, 104.54, 90.00 |
Refinement procedure
| Resolution | 14.380 - 1.600 |
| R-factor | 0.16073 |
| Rwork | 0.154 |
| R-free | 0.22378 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2nno |
| RMSD bond length | 0.026 |
| RMSD bond angle | 1.947 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.2.19) |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 16.295 | 1.690 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.161 | 0.202 |
| Total number of observations | 24834 | |
| Number of reflections | 30141 | |
| <I/σ(I)> | 10.2 | 6.4 |
| Completeness [%] | 94.4 | 90.2 |
| Redundancy | 5.9 | 5.9 |
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 pH7.55, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
