8CDX
Human carbonic anhydrase I complexed with 4-(3-ethylureido)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 | 2021-06-03 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9718 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 62.270, 70.980, 121.580 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.850 - 1.335 |
| Rwork | 0.141 |
| R-free | 0.17940 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.017 |
| RMSD bond angle | 2.037 |
| 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] | 46.850 | 1.370 |
| High resolution limit [Å] | 1.330 | 1.330 |
| Rmerge | 0.216 | |
| Rmeas | 0.225 | |
| Number of reflections | 122663 | 8895 |
| <I/σ(I)> | 16.93 | 2.34 |
| Completeness [%] | 99.9 | 98.7 |
| Redundancy | 12 | 8.6 |
| CC(1/2) | 0.999 | 0.839 |
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 |
