5LLP
Crystal structure of human carbonic anhydrase isozyme XII with 3-[(1S)-1,2,3,4-Tetrahydronapthalen-1-ylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2) |
| Synchrotron site | PETRA III, EMBL c/o DESY |
| Beamline | P14 (MX2) |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-05-23 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.826606 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 77.488, 74.288, 91.658 |
| Unit cell angles | 90.00, 108.97, 90.00 |
Refinement procedure
| Resolution | 73.280 - 1.480 |
| R-factor | 0.167 |
| Rwork | 0.164 |
| R-free | 0.19870 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1jd0 |
| RMSD bond length | 0.024 |
| RMSD bond angle | 2.339 |
| 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] | 73.280 | 73.280 | 1.560 |
| High resolution limit [Å] | 1.480 | 4.680 | 1.480 |
| Rmerge | 0.045 | 0.256 | |
| Number of reflections | 160218 | ||
| <I/σ(I)> | 15.7 | 7.9 | 2.4 |
| Completeness [%] | 98.1 | 99.4 | 96.6 |
| Redundancy | 6.9 | 7 | 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), 0.2M ammonium sulfate and 26% PEG4000 |
