5NXG
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 | 41.919, 41.012, 71.144 |
Unit cell angles | 90.00, 104.64, 90.00 |
Refinement procedure
Resolution | 40.560 - 1.200 |
R-factor | 0.141 |
Rwork | 0.141 |
R-free | 0.16810 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3po6 |
RMSD bond length | 0.014 |
RMSD bond angle | 1.858 |
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] | 40.560 | 40.560 | 1.270 |
High resolution limit [Å] | 1.200 | 3.580 | 1.200 |
Rmerge | 0.041 | 0.020 | 0.447 |
Rmeas | 0.047 | 0.023 | 0.544 |
Number of reflections | 70102 | 2852 | 8927 |
<I/σ(I)> | 16.78 | 58.47 | 2.16 |
Completeness [%] | 95.4 | 99.1 | 75.7 |
Redundancy | 3.852 | 3.95 | 2.84 |
CC(1/2) | 0.999 | 0.999 | 0.795 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 291.15 | 50 mM Tris, 1.6 M Natrium Acetate |