6EEO
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 | 2017-07-14 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.590, 41.940, 72.756 |
Unit cell angles | 90.00, 104.08, 90.00 |
Refinement procedure
Resolution | 18.968 - 1.719 |
R-factor | 0.1745 |
Rwork | 0.173 |
R-free | 0.20690 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ks3 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.596 |
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] | 20.000 | 20.000 | 1.750 |
High resolution limit [Å] | 1.720 | 4.650 | 1.720 |
Rmerge | 0.061 | 0.049 | 0.401 |
Rmeas | 0.070 | 0.057 | 0.506 |
Rpim | 0.035 | 0.029 | 0.302 |
Total number of observations | 100622 | ||
Number of reflections | 26523 | 1394 | 1157 |
<I/σ(I)> | 13.6 | ||
Completeness [%] | 99.2 | 100 | 86.2 |
Redundancy | 3.8 | 3.9 | 2.6 |
CC(1/2) | 0.994 | 0.759 |
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 |