4KUW
Crystal structure of human carbonic anhydrase II in complex with the 5-(3-(4-fluorophenylsulfonyl)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 | 2013-04-19 |
| Detector | OXFORD ONYX CCD |
| Wavelength(s) | 1.542 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.242, 41.214, 71.985 |
| Unit cell angles | 90.00, 104.21, 90.00 |
Refinement procedure
| Resolution | 29.070 - 1.550 |
| R-factor | 0.1621 |
| Rwork | 0.161 |
| R-free | 0.18560 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3p58 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.283 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 89.165 | 1.590 | |
| High resolution limit [Å] | 1.500 | 4.460 | 1.500 |
| Rmerge | 0.037 | 0.018 | 0.323 |
| Number of reflections | 34424 | 1546 | 4618 |
| <I/σ(I)> | 20.85 | 70.98 | 2.98 |
| Completeness [%] | 89.1 | 99 | 74.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8 | 296 | 1.5 M sodium citrate, Tris 50mM , pH 8.0, VAPOR DIFFUSION, temperature 296K |
