6EEH
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 | 2017-08-04 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.571, 41.795, 72.889 |
Unit cell angles | 90.00, 104.13, 90.00 |
Refinement procedure
Resolution | 29.371 - 1.629 |
R-factor | 0.1609 |
Rwork | 0.160 |
R-free | 0.18710 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ks3 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.234 |
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 | 1.660 |
High resolution limit [Å] | 1.630 | 4.420 | 1.630 |
Rmerge | 0.064 | 0.040 | 0.585 |
Rmeas | 0.079 | 0.048 | 0.743 |
Rpim | 0.045 | 0.026 | 0.451 |
Total number of observations | 77621 | ||
Number of reflections | 29132 | 1468 | 1387 |
<I/σ(I)> | 11.5 | ||
Completeness [%] | 93.0 | 89.2 | 88.1 |
Redundancy | 2.7 | 2.8 | 2.5 |
CC(1/2) | 0.993 | 0.582 |
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 |