5NY1
Carbonic Anhydrase II Inhibitor RA10
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 | 2015-05-05 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.147, 41.270, 72.147 |
Unit cell angles | 90.00, 104.28, 90.00 |
Refinement procedure
Resolution | 40.850 - 1.100 |
R-factor | 0.137 |
Rwork | 0.137 |
R-free | 0.15990 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3po6 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.695 |
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] | 40.850 | 40.850 | 1.170 |
High resolution limit [Å] | 1.100 | 3.290 | 1.100 |
Rmerge | 0.046 | 0.025 | 0.370 |
Rmeas | 0.054 | 0.030 | 0.472 |
Total number of observations | 324223 | ||
Number of reflections | 93713 | 3724 | 11926 |
<I/σ(I)> | 13.16 | 44.05 | 2.11 |
Completeness [%] | 95.6 | 97.7 | 75.6 |
Redundancy | 3.46 | 3.558 | 2.335 |
CC(1/2) | 0.999 | 0.998 | 0.806 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 291 | 50 mM Tris 1.6 M Natrium Citrate |