6YPW
Crystal structure for the complex of human carbonic anhydrase II and 4-((1-(2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)-1H-1,2,3-triazol-4-yl)methoxy)benzenesulfonamide
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 | 2019-07-16 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.387, 41.358, 72.075 |
| Unit cell angles | 90.00, 104.39, 90.00 |
Refinement procedure
| Resolution | 41.090 - 1.100 |
| R-factor | 0.1152 |
| Rwork | 0.114 |
| R-free | 0.13200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3p58 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.802 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.360 | 1.110 |
| High resolution limit [Å] | 1.100 | 1.100 |
| Number of reflections | 88794 | 2400 |
| <I/σ(I)> | 19.5 | |
| Completeness [%] | 90.7 | 49.3 |
| Redundancy | 6.3 | |
| CC(1/2) | 0.999 | 0.831 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 1.2 M sodium citrate, 50 mM Tris pH 8.0 |
