3M1K
Carbonic Anhydrase in complex with fragment
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 | 2008-05-31 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.300, 41.400, 72.400 |
Unit cell angles | 90.00, 104.40, 90.00 |
Refinement procedure
Resolution | 10.000 - 1.350 |
R-factor | 0.128 |
Rwork | 0.122 |
R-free | 0.18600 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 2oq5 |
RMSD bond length | 0.011 |
RMSD bond angle | 0.029 |
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 | 1.370 |
High resolution limit [Å] | 1.350 | 1.350 |
Number of reflections | 50925 | |
<I/σ(I)> | 15.1 | 2.9 |
Completeness [%] | 95.2 | 88.8 |
Redundancy | 2.2 | 1.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.8 | 291 | 2.5 M ammonium sulfate 50 mM Tris 0.1 mM p-Chloromercuribenzoicacid 1 mM Fragment, pH 7.8, VAPOR DIFFUSION, SITTING DROP, temperature 291K |