4KUY
Crystal structure of human carbonic anhydrase II in complex with the 5-(3-(o-tolylsulfonyl)ureido)pyridine-2-sulfonamide inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | OXFORD DIFFRACTION ENHANCE ULTRA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-05-06 |
| Detector | OXFORD ONYX CCD |
| Wavelength(s) | 1.542 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.210, 41.186, 71.956 |
| Unit cell angles | 90.00, 104.19, 90.00 |
Refinement procedure
| Resolution | 29.050 - 1.650 |
| R-factor | 0.1589 |
| Rwork | 0.157 |
| R-free | 0.18870 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3p58 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.200 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 29.029 | 1.750 | |
| High resolution limit [Å] | 1.650 | 4.890 | 1.650 |
| Rmerge | 0.048 | 0.022 | 0.362 |
| Number of reflections | 28318 | 1177 | 4039 |
| <I/σ(I)> | 18.97 | 54.61 | 2.22 |
| Completeness [%] | 97.5 | 99.2 | 87.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8 | 296 | 1.5 M sodium citrate, Tris 50 mM, pH 8.0, vapor diffusion, temperature 296K |
