6G3V
Crystal structure of human carbonic anhydrase I in complex with the inhibitor famotidine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-01-27 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.873 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 62.507, 71.369, 121.442 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 27.000 - 1.690 |
| R-factor | 0.2167 |
| Rwork | 0.214 |
| R-free | 0.26310 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3lxe |
| RMSD bond length | 0.023 |
| RMSD bond angle | 2.199 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | REFMAC |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.800 |
| High resolution limit [Å] | 1.690 | 1.690 |
| Rmeas | 0.083 | 0.151 |
| Number of reflections | 57352 | 8041 |
| <I/σ(I)> | 8.3 | |
| Completeness [%] | 93.5 | 82.6 |
| Redundancy | 2.75 | 2.2 |
| CC(1/2) | 0.990 | 0.370 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 9 | 296 | 28% PEG4000, 0.2 M sodium acetate, Tris 100 mM |
