8VQ6
hCA-II-4-(2-Aminoethyl)benzenesulfonamide-complex. Two molecules of inhibitor bound to active site and secondary binding pocket
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-E |
| Synchrotron site | APS |
| Beamline | 24-ID-E |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-06-19 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.547, 41.376, 72.679 |
| Unit cell angles | 90.00, 104.57, 90.00 |
Refinement procedure
| Resolution | 70.343 - 1.450 |
| Rwork | 0.161 |
| R-free | 0.18940 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.734 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0411) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 70.343 | 1.470 |
| High resolution limit [Å] | 1.450 | 1.450 |
| Rmerge | 0.399 | |
| Rmeas | 0.467 | |
| Rpim | 0.234 | |
| Number of reflections | 43063 | 2100 |
| <I/σ(I)> | 7 | 3.6 |
| Completeness [%] | 98.6 | 95.9 |
| Redundancy | 4.4 | 4 |
| CC(1/2) | 0.666 | 0.105 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298 | 1.5 M NaCit, 0.1 M Tris, pH 8.5 |
