8QUF
carbonic anhydrase XII mimic in complex with 2-(3-((N-(4-sulfamoylbenzyl)pyridine-3-sulfonamido)methyl)phenoxy)acetic acid
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 | 42.170, 41.540, 71.740 |
| Unit cell angles | 90.00, 104.10, 90.00 |
Refinement procedure
| Resolution | 40.933 - 1.141 |
| Rwork | 0.164 |
| R-free | 0.17850 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.942 |
| 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] | 40.933 | 1.170 |
| High resolution limit [Å] | 1.140 | 1.140 |
| Rmerge | 0.061 | 0.566 |
| Rmeas | 0.067 | 0.653 |
| Number of reflections | 87318 | 6187 |
| <I/σ(I)> | 12.61 | 2.28 |
| Completeness [%] | 99.5 | 96 |
| Redundancy | 5.3 | 3.8 |
| CC(1/2) | 0.999 | 0.792 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 2.7 M ammonium sulfate, 100 mM Tris, pH 8.0 |
