6EDA
Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RUH3R |
Temperature [K] | 298 |
Detector technology | IMAGE PLATE |
Collection date | 2017-08-09 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.861, 41.811, 72.909 |
Unit cell angles | 90.00, 104.56, 90.00 |
Refinement procedure
Resolution | 32.383 - 1.879 |
R-factor | 0.171 |
Rwork | 0.168 |
R-free | 0.22770 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ks3 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.295 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX |
Refinement software | PHENIX (1.10pre_2097) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.910 |
High resolution limit [Å] | 1.880 | 5.100 | 1.880 |
Rmerge | 0.095 | 0.028 | 0.592 |
Rmeas | 0.118 | 0.034 | 0.747 |
Rpim | 0.069 | 0.019 | 0.447 |
Total number of observations | 44675 | ||
Number of reflections | 18329 | 860 | 916 |
<I/σ(I)> | 6.2 | ||
Completeness [%] | 88.9 | 78.7 | 90.8 |
Redundancy | 2.4 | 2.7 | 2.3 |
CC(1/2) | 0.997 | 0.625 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 298 | 1.6 M Sodium citrate, 50 mM Tris-HCl |