4RH2
Crystal structure of human carbonic anhydrase II in complex with 2-(6-hydroxy-3-Oxo-3H-xanthen-9-yl)-5-{3-1-(4-sulfamoyl-phenyl)-1h-[1,2,3]triazol-4-ylmethyl-thioureido}-benzoic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALBA BEAMLINE XALOC |
| Synchrotron site | ALBA |
| Beamline | XALOC |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-12-10 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.980 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.362, 41.282, 72.138 |
| Unit cell angles | 90.00, 104.30, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.300 |
| R-factor | 0.1565 |
| Rwork | 0.156 |
| R-free | 0.17120 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4fik |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.331 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.000 | 100.000 | 1.380 |
| High resolution limit [Å] | 1.300 | 3.870 | 1.300 |
| Rmerge | 0.022 | 0.018 | 0.063 |
| Number of reflections | 50556 | 2227 | 4305 |
| <I/σ(I)> | 23.8 | 43.71 | 8.64 |
| Completeness [%] | 84.7 | 94.1 | 44.8 |
| Redundancy | 2.07 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8 | 296 | 1.6 M sodium citrate, Tris 50 mM, pH 8.0, VAPOR DIFFUSION, temperature 296K |
