6T9Z
Nidocarborane inhibitor 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 | 2014-11-20 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.918410 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.928, 41.239, 72.662 |
Unit cell angles | 90.00, 104.02, 90.00 |
Refinement procedure
Resolution | 35.600 - 1.120 |
R-factor | 0.1444 |
Rwork | 0.143 |
R-free | 0.15980 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6t7u |
RMSD bond length | 0.010 |
RMSD bond angle | 1.581 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 35.600 | 35.600 | 1.190 |
High resolution limit [Å] | 1.120 | 3.340 | 1.120 |
Rmerge | 0.035 | 0.024 | 0.138 |
Rmeas | 0.045 | 0.031 | 0.176 |
Total number of observations | 218966 | ||
Number of reflections | 85206 | 2252 | 13185 |
<I/σ(I)> | 17.98 | 34.86 | 6.7 |
Completeness [%] | 91.3 | 62.1 | 87.8 |
Redundancy | 2.57 | 2.26 | 2.596 |
CC(1/2) | 0.998 | 0.997 | 0.965 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 290 | 50 mM TRIS-HCl 1.6 M Sodium Citrat |