8VQ5
hCA-II-Bivalent compound bound complex EthylUreadibenzensulfonamide
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 77 |
| Detector technology | PIXEL |
| Collection date | 2019-11-16 |
| Detector | DECTRIS PILATUS 300K |
| Wavelength(s) | 0.97937 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.420, 41.300, 72.500 |
| Unit cell angles | 90.00, 104.60, 90.00 |
Refinement procedure
| Resolution | 29.110 - 1.500 |
| Rwork | 0.124 |
| R-free | 0.15900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.673 |
| 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] | 29.110 | 1.530 |
| High resolution limit [Å] | 1.330 | 1.500 |
| Rmerge | 0.061 | 0.275 |
| Rmeas | 0.070 | |
| Rpim | 0.033 | 0.181 |
| Number of reflections | 38694 | 1400 |
| <I/σ(I)> | 12.8 | 3.7 |
| Completeness [%] | 69.8 | 55.35 |
| Redundancy | 4 | 3.03 |
| CC(1/2) | 0.998 | 0.921 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | 2.1 M Malonate, Tris, pH 8.5 |
