6H3Q
Crystal structure of human carbonic anhydrase II in complex with the 4-(5-(chloromethyl)-1,3-selenazol-2-yl)benzenesulfonamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-01-28 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.8731 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.378, 41.361, 72.047 |
| Unit cell angles | 90.00, 104.26, 90.00 |
Refinement procedure
| Resolution | 69.830 - 1.310 |
| R-factor | 0.1833 |
| Rwork | 0.182 |
| R-free | 0.20690 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4fik |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.836 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | REFMAC |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 69.830 | 69.830 | 1.400 |
| High resolution limit [Å] | 1.310 | 3.680 | 1.310 |
| Rmerge | 0.142 | 0.062 | 1.007 |
| Rmeas | 0.157 | 0.069 | 1.116 |
| Total number of observations | 313339 | ||
| Number of reflections | 58339 | 2736 | 10448 |
| <I/σ(I)> | 5.97 | 22.06 | 0.95 |
| Completeness [%] | 99.9 | 99.6 | 100 |
| Redundancy | 5.371 | 5.46 | 5.335 |
| CC(1/2) | 0.996 | 0.996 | 0.503 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8 | 296 | 1.5 M sodium citrate, Tris 50 mM |
