5NXO
Carbonic Anhydrase II Inhibitor RA6
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-12-19 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.423, 41.281, 72.094 |
Unit cell angles | 90.00, 104.64, 90.00 |
Refinement procedure
Resolution | 41.050 - 1.200 |
R-factor | 0.1257 |
Rwork | 0.125 |
R-free | 0.15020 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3po6 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.596 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 41.050 | 41.050 | 1.270 |
High resolution limit [Å] | 1.200 | 3.580 | 1.200 |
Rmerge | 0.063 | 0.026 | 0.598 |
Rmeas | 0.073 | 0.030 | 0.709 |
Total number of observations | 279817 | ||
Number of reflections | 70295 | 2949 | 8015 |
<I/σ(I)> | 13.02 | 44.85 | 1.81 |
Completeness [%] | 92.4 | 99.4 | 65.4 |
Redundancy | 3.981 | 3.974 | 3.258 |
CC(1/2) | 0.999 | 0.999 | 0.739 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 291 | 50 mM Tris 1.6 M Natrium Citrate |