8Q3U
Crystal structure of a fentanyl derivative in complex with human CA VII
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 5.2R |
| Synchrotron site | ELETTRA |
| Beamline | 5.2R |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-02-14 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 66.965, 89.422, 44.267 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.700 - 1.100 |
| R-factor | 0.1496 |
| Rwork | 0.150 |
| R-free | 0.15322 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.771 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.700 | 44.700 | 1.120 |
| High resolution limit [Å] | 1.100 | 2.990 | 1.100 |
| Number of reflections | 107799 | 5777 | 5153 |
| <I/σ(I)> | 11.5 | ||
| Completeness [%] | 99.7 | 100 | 96.4 |
| Redundancy | 10.8 | 11.9 | 5.9 |
| CC(1/2) | 0.995 | 0.993 | 0.687 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 19% (w/v) PEG 3350, 0.2 M ammonium acetate, 0.1 M TRIS-HCl |
