3KIG
Mutant carbonic anhydrase II in complex with an azide and an alkyne
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2008-11-08 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.91841 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.400, 41.400, 72.300 |
| Unit cell angles | 90.00, 104.10, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.390 |
| R-factor | 0.1273 |
| Rwork | 0.133 |
| R-free | 0.19130 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.027 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | CNS |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.000 | 1.410 |
| High resolution limit [Å] | 1.390 | 1.390 |
| Number of reflections | 47302 | |
| <I/σ(I)> | 19.9 | 3.3 |
| Completeness [%] | 96.7 | 95.7 |
| Redundancy | 2.7 | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.8 | 291 | 2.5M ammonium sulfate, 50mM TRIS, 500 M azide, 500 M alkyne, 1mM DTT, pH 7.8, VAPOR DIFFUSION, SITTING DROP, temperature 291K |
