7YWT
human Carbonic Anhydrase II in complex with 4-oxo-N-(4-sulfamoylphenyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carboxamide
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 | 2020-09-01 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9999 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.420, 41.480, 72.040 |
| Unit cell angles | 90.00, 104.44, 90.00 |
Refinement procedure
| Resolution | 48.000 - 1.106 |
| Rwork | 0.162 |
| R-free | 0.17740 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4fik |
| RMSD bond length | 0.017 |
| RMSD bond angle | 2.001 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.000 | 1.130 |
| High resolution limit [Å] | 1.106 | 1.110 |
| Rmerge | 0.067 | 0.957 |
| Rmeas | 0.068 | 1.062 |
| Number of reflections | 95824 | 6872 |
| <I/σ(I)> | 16.4 | 2.41 |
| Completeness [%] | 98.8 | 96.3 |
| Redundancy | 6.14 | 5.5 |
| CC(1/2) | 0.999 | 0.727 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 296 | 1.5 M sodium citrate, 0.1 M Tris pH 8.0 |
