4KV0
Crystal structure of human carbonic anhydrase II in complex with the 5-(3-tosylureido)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 | Onyx Oxford Diffraction |
| Wavelength(s) | 1.542 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.249, 41.283, 72.055 |
| Unit cell angles | 90.00, 104.28, 90.00 |
Refinement procedure
| Resolution | 29.090 - 1.550 |
| R-factor | 0.1592 |
| Rwork | 0.158 |
| R-free | 0.17870 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3p58 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.269 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 29.071 | 1.640 | |
| High resolution limit [Å] | 1.550 | 4.600 | 1.550 |
| Rmerge | 0.039 | 0.019 | 0.333 |
| Number of reflections | 32398 | 1394 | 4465 |
| <I/σ(I)> | 15.65 | 56.73 | 2.21 |
| Completeness [%] | 91.9 | 98.2 | 79.1 |
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 |
