7NH8
Crystal structure of human carbonic anhydrase II with N-((1-(6-((3aR,7R,7aS)-7-hydroxy-2,2-dimethyltetrahydro-[1,3]dioxolo[4,5-c]pyridin-5(4H)-yl)hexyl)-1H-1,2,3-triazol-4-yl)methyl)-4-sulfamoylbenzamide
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 | 2021-02-03 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.9999 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.610, 41.700, 72.630 |
| Unit cell angles | 90.00, 104.44, 90.00 |
Refinement procedure
| Resolution | 41.299 - 1.369 |
| Rwork | 0.162 |
| R-free | 0.18990 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4fik |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.893 |
| 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] | 41.299 | 1.400 |
| High resolution limit [Å] | 1.369 | 1.369 |
| Rmerge | 0.068 | 0.842 |
| Rmeas | 0.074 | 0.932 |
| Number of reflections | 52259 | 3841 |
| <I/σ(I)> | 13.61 | 2.15 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 6.21 | 5.4 |
| CC(1/2) | 0.999 | 0.719 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 296 | 1.5 M sodium citrate, 0.1 M Tris pH 8.0 |
