4MDM
Nido-Carborane Carbonic Anhydrase Inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Detector technology | CCD |
Detector | RAYONIX MX-225 |
Wavelength(s) | 0.91573 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.010, 41.300, 72.060 |
Unit cell angles | 90.00, 104.17, 90.00 |
Refinement procedure
Resolution | 26.670 - 1.550 |
R-factor | 0.169 |
Rwork | 0.167 |
R-free | 0.20110 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.015 |
RMSD bond angle | 1.687 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.16) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 26.672 | 26.672 | 1.590 |
High resolution limit [Å] | 1.550 | 6.930 | 1.550 |
Rmerge | 0.033 | 0.445 | |
Total number of observations | 1129 | 5774 | |
Number of reflections | 34903 | ||
<I/σ(I)> | 7.9 | 18.8 | 1.7 |
Completeness [%] | 99.6 | 96.1 | 97.2 |
Redundancy | 2.9 | 2.8 | 2.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 |