8BOE
Human Carbonic Anhydrase I in complex with (S)-4-(3-(1-(6-nitropyridin-2-yl)pyrrolidin-3-yl)thioureido)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 | 2022-09-27 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.580, 41.830, 72.780 |
| Unit cell angles | 90.00, 104.74, 90.00 |
Refinement procedure
| Resolution | 40.323 - 1.550 |
| Rwork | 0.153 |
| R-free | 0.17230 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4fik |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.981 |
| Data reduction software | iMOSFLM |
| Data scaling software | Aimless |
| Phasing software | RESOLVE |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.830 | 1.580 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Rmerge | 0.065 | 0.099 |
| Rmeas | 0.072 | 0.110 |
| Number of reflections | 35726 | 1716 |
| <I/σ(I)> | 15.7 | 9.5 |
| Completeness [%] | 98.9 | 97 |
| Redundancy | 5.5 | 5.3 |
| CC(1/2) | 0.996 | 0.985 |
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 |
