3M5E
Crystal structure of human carbonic anhydrase isozyme II with 4-{[N-(6-chloro-5-formyl-2-methylthiopyrimidin-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 | 2009-12-20 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.8120 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.423, 41.486, 72.434 |
| Unit cell angles | 90.00, 104.49, 90.00 |
Refinement procedure
| Resolution | 40.100 - 1.700 |
| R-factor | 0.16752 |
| Rwork | 0.164 |
| R-free | 0.20202 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3hlj |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.304 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.2.19) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.487 | 1.790 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.054 | 0.117 |
| Total number of observations | 30571 | |
| Number of reflections | 27116 | |
| <I/σ(I)> | 32.8 | 13 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 11.6 | 7.8 |
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 7.55, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
