6ECZ
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 | 2017-07-09 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.880, 41.884, 72.905 |
Unit cell angles | 90.00, 104.45, 90.00 |
Refinement procedure
Resolution | 29.488 - 2.210 |
R-factor | 0.1669 |
Rwork | 0.164 |
R-free | 0.21980 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ks3 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.408 |
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 | 2.250 |
High resolution limit [Å] | 2.210 | 6.000 | 2.210 |
Rmerge | 0.143 | 0.045 | 0.673 |
Rmeas | 0.167 | 0.053 | 0.783 |
Rpim | 0.085 | 0.028 | 0.399 |
Total number of observations | 46631 | ||
Number of reflections | 12387 | 664 | 564 |
<I/σ(I)> | 5.4 | ||
Completeness [%] | 96.8 | 98.1 | 93.7 |
Redundancy | 3.8 | 3.5 | 3.8 |
CC(1/2) | 0.995 | 0.725 |
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 |