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 |