5NXW
Carbonic Anhydrase II Inhibitor RA9
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 | 42.328, 41.327, 71.999 |
Unit cell angles | 90.00, 104.43, 90.00 |
Refinement procedure
Resolution | 40.990 - 1.100 |
R-factor | 0.1269 |
Rwork | 0.127 |
R-free | 0.15540 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3po6 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.927 |
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] | 40.990 | 40.990 | 1.170 |
High resolution limit [Å] | 1.100 | 3.290 | 1.100 |
Rmerge | 0.049 | 0.031 | 0.257 |
Rmeas | 0.059 | 0.037 | 0.350 |
Number of reflections | 159770 | 7096 | 10360 |
<I/σ(I)> | 13.12 | 31.69 | 2.48 |
Completeness [%] | 82.9 | 98.6 | 33.2 |
Redundancy | 3.005 | 3.327 | 1.841 |
CC(1/2) | 0.998 | 0.998 | 0.859 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 291 | 50 mM Tris 1.6 M Natrium Citrate |