5NYA
Carbonic Anhydrase II Inhibitor RA13
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 | 42.227, 41.209, 72.152 |
Unit cell angles | 90.00, 104.29, 90.00 |
Refinement procedure
Resolution | 40.920 - 1.200 |
R-factor | 0.1173 |
Rwork | 0.117 |
R-free | 0.13770 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3po6 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.691 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Refinement software | REFMAC (refmac_5.8.0103) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 40.920 | 40.920 | 1.270 |
High resolution limit [Å] | 1.200 | 3.580 | 1.200 |
Rmerge | 0.059 | 0.043 | 0.275 |
Rmeas | 0.068 | 0.049 | 0.336 |
Number of reflections | 68565 | 2919 | 6755 |
<I/σ(I)> | 12.63 | 27.66 | 3.21 |
Completeness [%] | 90.8 | 99.1 | 55.7 |
Redundancy | 3.79 | 3.769 | 2.804 |
CC(1/2) | 0.997 | 0.996 | 0.902 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 291 | 50 mM Tris 1.6 M Natrium Citrate |