8CDZ
human carbonic anhydrase I complexed with 4-(3-butylureido)benzenesulfonamide
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 | 2022-03-23 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 62.240, 71.510, 121.760 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.992 - 1.440 |
| Rwork | 0.135 |
| R-free | 0.18020 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.926 |
| 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] | 46.992 | 1.470 |
| High resolution limit [Å] | 1.440 | 1.440 |
| Rmerge | 0.056 | |
| Rmeas | 0.059 | |
| Number of reflections | 97034 | 6949 |
| <I/σ(I)> | 19.49 | 2.15 |
| Completeness [%] | 97.3 | 95.8 |
| Redundancy | 11.6 | 12.1 |
| CC(1/2) | 0.999 | 0.828 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 296 | 28-31% PEG4000, 0.2 M Sodium acetate, 0.1 M Tris pH 8.5-9.0 |
