9RAY
Crystal structure of human carbonic anhydrase I in complex with N-benzyl-2-(2-chloro-N-(3-chloro-4-methoxyphenyl)acetamido)-2-(4-sulfamoylphenyl)acetamide
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 | 2023-06-26 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.460, 41.650, 72.430 |
| Unit cell angles | 90.00, 104.42, 90.00 |
Refinement procedure
| Resolution | 41.156 - 1.310 |
| Rwork | 0.198 |
| R-free | 0.22270 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.016 |
| RMSD bond angle | 2.025 |
| 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] | 41.156 | 1.340 |
| High resolution limit [Å] | 1.310 | 1.310 |
| Rmerge | 0.066 | 0.722 |
| Rmeas | 0.072 | 0.789 |
| Number of reflections | 57876 | 4237 |
| <I/σ(I)> | 16.12 | 2.94 |
| Completeness [%] | 97.7 | 97.1 |
| Redundancy | 6.2 | 6.2 |
| CC(1/2) | 0.998 | 0.852 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 296 | 1.5 M sodium citrate, 0.1 M Tris pH 8.0 |
