4KP8
Crystal structure of catalytic domain of human carbonic anhydrase isozyme XII with 3-[(Pyrimidin-2-ylsulfanyl)acetyl]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 | 2011-11-16 |
| Detector | MAR555 FLAT PANEL |
| Wavelength(s) | 0.815 |
| Spacegroup name | P 1 |
| Unit cell lengths | 46.817, 67.258, 81.190 |
| Unit cell angles | 81.88, 83.99, 86.51 |
Refinement procedure
| Resolution | 39.998 - 1.800 |
| R-factor | 0.20357 |
| Rwork | 0.198 |
| R-free | 0.25053 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1jd0 |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.832 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 39.998 | 40.000 | 1.900 |
| High resolution limit [Å] | 1.800 | 5.690 | 1.800 |
| Rmerge | 0.181 | 0.169 | 0.440 |
| Number of reflections | 88867 | ||
| <I/σ(I)> | 3.8 | 5.4 | 1.9 |
| Completeness [%] | 96.9 | 99 | 97.6 |
| Redundancy | 3.9 | 3.8 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5 | 291 | 0.1M ammonium citrate pH 5.0, 24% PEG 4000, VAPOR DIFFUSION, SITTING DROP, temperature 291K |
