5NXM
Carbonic Anhydrase II Inhibitor RA1
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 | 42.151, 41.139, 72.214 |
Unit cell angles | 90.00, 104.36, 90.00 |
Refinement procedure
Resolution | 39.830 - 1.250 |
R-factor | 0.129 |
Rwork | 0.128 |
R-free | 0.15620 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3po6 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.644 |
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] | 39.830 | 39.830 | 1.320 |
High resolution limit [Å] | 1.250 | 3.720 | 1.250 |
Rmerge | 0.048 | 0.033 | 0.188 |
Rmeas | 0.057 | 0.039 | 0.226 |
Number of reflections | 63449 | 2559 | 8997 |
<I/σ(I)> | 14.3 | 30.21 | 4.74 |
Completeness [%] | 94.5 | 97.4 | 83.3 |
Redundancy | 3.238 | 3.203 | 3.099 |
CC(1/2) | 0.998 | 0.997 | 0.952 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 291.15 | 50 mM Tris 1.6 M Natrium Citrate |