30TA
Crystal structure of hCA II in complex with 1-Aryl-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-sulfonamide inhibitor
This is a non-PDB format compatible entry.
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 | 2021-12-06 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.239, 41.479, 71.980 |
| Unit cell angles | 90.00, 104.15, 90.00 |
Refinement procedure
| Resolution | 35.600 - 1.050 |
| R-factor | 0.17009 |
| Rwork | 0.170 |
| R-free | 0.18661 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.741 |
| Data reduction software | HKL-3000 |
| 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] | 50.000 | 50.000 | 1.070 |
| High resolution limit [Å] | 1.050 | 2.850 | 1.050 |
| Rmerge | 0.065 | 0.058 | 0.435 |
| Rmeas | 0.071 | 0.063 | 0.496 |
| Rpim | 0.028 | 0.024 | 0.235 |
| Number of reflections | 104567 | 5744 | 4723 |
| <I/σ(I)> | 14 | ||
| Completeness [%] | 92.8 | 98.9 | 84.1 |
| Redundancy | 6 | 6.3 | 4.5 |
| CC(1/2) | 0.998 | 0.995 | 0.900 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 1.3 M sodium citrate and 0.1 M Tris-HCl, pH 8.5 |
