9EP2
Crystal structure of the complex of human carbonic anhydrase I with 4-sulfamoylphenyl 3-(p-tolylthio)propanoate
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 | 2023-05-04 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 62.640, 70.900, 121.250 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 61.200 - 1.470 |
| Rwork | 0.160 |
| R-free | 0.20860 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.775 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 61.200 | 1.510 |
| High resolution limit [Å] | 1.470 | 1.470 |
| Rmerge | 0.074 | 1.270 |
| Rmeas | 0.078 | 1.325 |
| Number of reflections | 92188 | 6734 |
| <I/σ(I)> | 17.35 | 2.27 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 12.43 | 12.29 |
| CC(1/2) | 0.999 | 0.826 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 9 | 296 | 28-31% PEG4000, 0.2 M sodium acetate, 0.1 M Tris pH 9.0 |
