3MHO
Crystal structure of human carbonic anhydrase isozyme II with 4-[N-(6-chloro-5-formyl-2-methylthiopyrimidin-4-yl)amino]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 | 2007-12-18 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.81 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.130, 41.211, 72.076 |
| Unit cell angles | 90.00, 104.30, 90.00 |
Refinement procedure
| Resolution | 40.830 - 1.150 |
| R-factor | 0.177 |
| Rwork | 0.176 |
| R-free | 0.19200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2nno |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.182 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.2.19) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.211 | 1.210 |
| High resolution limit [Å] | 1.150 | 1.150 |
| Rmerge | 0.066 | 0.323 |
| Total number of observations | 74865 | |
| Number of reflections | 85194 | |
| <I/σ(I)> | 20.3 | 4.1 |
| Completeness [%] | 99.9 | 99.7 |
| Redundancy | 6.7 | 6.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 9 | 293 | 0.1M Na-bicine pH 9, 2M Na-malonate pH 7, 0.2M ammonium sulfate , VAPOR DIFFUSION, temperature 293K |
