7ZL6
Azosemide in complex with human Carbonic anhydrase II (hCA II)
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 11.2C |
| Synchrotron site | ELETTRA |
| Beamline | 11.2C |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-11-03 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.971700 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.640, 41.580, 72.200 |
| Unit cell angles | 90.00, 104.52, 90.00 |
Refinement procedure
| Resolution | 40.265 - 1.383 |
| Rwork | 0.161 |
| R-free | 0.18480 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4fik |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.795 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.265 | 1.420 |
| High resolution limit [Å] | 1.380 | 1.380 |
| Rmerge | 0.049 | 0.672 |
| Rmeas | 0.053 | 0.744 |
| Number of reflections | 46185 | 2129 |
| <I/σ(I)> | 18.54 | 2.17 |
| Completeness [%] | 91.8 | |
| Redundancy | 6.3 | |
| CC(1/2) | 0.999 | 0.744 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 1.5 M sodium citrate, 50 mM Tris pH 8.0 |
