5NY6
Carbonic Anhydrase II Inhibitor RA12
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 | 42.013, 41.107, 72.077 |
Unit cell angles | 90.00, 104.23, 90.00 |
Refinement procedure
Resolution | 40.720 - 1.100 |
R-factor | 0.1394 |
Rwork | 0.139 |
R-free | 0.15440 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3po6 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.780 |
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] | 40.720 | 40.720 | 1.170 |
High resolution limit [Å] | 1.100 | 3.290 | 1.100 |
Rmerge | 0.045 | 0.031 | 0.266 |
Rmeas | 0.052 | 0.036 | 0.338 |
Number of reflections | 73966 | 3734 | 3033 |
<I/σ(I)> | 16.41 | 41.22 | 2.89 |
Completeness [%] | 76.4 | 99.2 | 19.4 |
Redundancy | 4.04 | 4.062 | 2.347 |
CC(1/2) | 0.999 | 0.998 | 0.875 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 291 | 50 mM Tris 1.6 M Natrium Citrate |