5OGN
Metalacarborane inhibitors of Carbonic Anhydrase IX
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 | 2016-02-10 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91841 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 41.568, 76.099, 143.335 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.460 - 1.100 |
R-factor | 0.1754 |
Rwork | 0.175 |
R-free | 0.20200 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3po6 |
RMSD bond length | 0.015 |
RMSD bond angle | 1.728 |
Data scaling software | XSCALE |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 40.460 | 40.460 | 1.170 |
High resolution limit [Å] | 1.100 | 3.290 | 1.100 |
Rmerge | 0.058 | 0.041 | 0.589 |
Rmeas | 0.072 | 0.051 | 0.742 |
Number of reflections | 352363 | 12778 | 56567 |
<I/σ(I)> | 7.06 | 23.2 | 1.14 |
Completeness [%] | 98.5 | 95.4 | 97.7 |
Redundancy | 2.586 | 2.697 | 2.455 |
CC(1/2) | 0.998 | 0.996 | 0.756 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 291 | 1.6 M sodium citrate, 50 mM Tris-HCl pH 7.8 |