5LLO
Crystal structure of human carbonic anhydrase isozyme XII with 3-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-2,5,6-trifluoro-4-[(2-hy-droxyethyl)sulfonyl]benzenesulfonamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
| Synchrotron site | PETRA III, EMBL c/o DESY |
| Beamline | P13 (MX1) |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-11-30 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.826606 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 77.291, 74.111, 91.585 |
| Unit cell angles | 90.00, 108.95, 90.00 |
Refinement procedure
| Resolution | 73.100 - 1.600 |
| R-factor | 0.1893 |
| Rwork | 0.185 |
| R-free | 0.22530 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1jd0 |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.146 |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.20) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 86.619 | 86.619 | 1.690 |
| High resolution limit [Å] | 1.600 | 5.060 | 1.600 |
| Rmerge | 0.026 | 0.370 | |
| Number of reflections | 127546 | ||
| <I/σ(I)> | 18.1 | 13 | 2.1 |
| Completeness [%] | 99.0 | 99.1 | 99.1 |
| Redundancy | 6.8 | 6.6 | 6.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | Crystallization buffer: 0.1M ammonium citrate (pH 7), 0.2 M ammonium sulfate and 26% PEG4000 |
