4CQ0
Cyclic secondary sulfonamides: unusually good inhibitors of cancer- related carbonic anhydrase enzymes
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-12-13 |
| Detector | ADSC CCD |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.183, 41.210, 71.919 |
| Unit cell angles | 90.00, 104.64, 90.00 |
Refinement procedure
| Resolution | 40.850 - 1.450 |
| R-factor | 0.15903 |
| Rwork | 0.157 |
| R-free | 0.19106 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ml2 |
| RMSD bond length | 0.025 |
| RMSD bond angle | 2.439 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 70.000 | 1.530 |
| High resolution limit [Å] | 1.450 | 1.450 |
| Rmerge | 0.100 | 0.620 |
| Number of reflections | 42055 | |
| <I/σ(I)> | 12.8 | 3.6 |
| Completeness [%] | 98.8 | 97.4 |
| Redundancy | 7.3 | 7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.5 | 293 | THE PROTEIN WAS AT 14 MG/ML. THE RESERVOIR WAS 2.9 M AMMONIUM SULFATE, 100 MM TRIS PH 8.5. THE DROPS WERE 210 NL PROTEIN PLUS 110 NL RESERVOIR PLUS 40 NL COMPOUND. THE CRYSTALS GREW AT 20C. |
