4HT2
Crystal structure of human carbonic anhydrase isozyme XII with the inhibitor.
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 | 2011-11-15 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.8123 |
| Spacegroup name | P 1 |
| Unit cell lengths | 46.709, 67.261, 80.689 |
| Unit cell angles | 81.78, 84.01, 86.48 |
Refinement procedure
| Resolution | 26.500 - 1.450 |
| R-factor | 0.154 |
| Rwork | 0.150 |
| R-free | 0.18800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1jd0 |
| RMSD bond length | 0.031 |
| RMSD bond angle | 2.462 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.3.16) |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 27.164 | 27.160 | 1.530 |
| High resolution limit [Å] | 1.450 | 4.590 | 1.450 |
| Rmerge | 0.039 | 0.022 | 0.219 |
| Total number of observations | 19987 | 94703 | |
| Number of reflections | 166179 | ||
| <I/σ(I)> | 14.1 | 15.7 | 3.4 |
| Completeness [%] | 97.1 | 97.9 | 95.6 |
| Redundancy | 4 | 3.8 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5 | 291 | 0.1M ammonium citrate with pH 5.0 and 16% of PEG4000, VAPOR DIFFUSION, SITTING DROP, temperature 291K |
