4Z1J
Carbonic anhydrase inhibitors: Design and synthesis of new heteroaryl-N-carbonylbenzenesulfonamides targeting druggable human carbonic anhydrase isoforms (hCA VII, hCA IX, and hCA XIV)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-06-01 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.123, 41.247, 72.160 |
Unit cell angles | 90.00, 104.33, 90.00 |
Refinement procedure
Resolution | 40.810 - 1.270 |
R-factor | 0.1386 |
Rwork | 0.137 |
R-free | 0.17030 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.605 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | REFMAC |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.350 | |
High resolution limit [Å] | 1.270 | 3.790 | 1.270 |
Rmerge | 0.038 | 0.023 | 0.287 |
Rmeas | 0.051 | 0.032 | 0.381 |
Total number of observations | 221461 | ||
Number of reflections | 99304 | 3950 | 12514 |
<I/σ(I)> | 13.75 | 33.23 | 3.01 |
Completeness [%] | 79.8 | 84.6 | 62.2 |
Redundancy | 2.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 291 | 50mM Tris-HCl, 1,6 M Sodium Citrate |