3S78
The origin of the hydrophobic effect in the molecular recognition of arylsulfonamides by carbonic anhydrase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X25 |
| Synchrotron site | NSLS |
| Beamline | X25 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.100 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.985, 40.958, 71.637 |
| Unit cell angles | 90.00, 104.27, 90.00 |
Refinement procedure
| Resolution | 39.620 - 1.980 |
| R-factor | 0.1757 |
| Rwork | 0.173 |
| R-free | 0.22570 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.192 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (2.1.4) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.010 |
| High resolution limit [Å] | 1.980 | 5.370 | 1.980 |
| Rmerge | 0.083 | 0.049 | 0.388 |
| Number of reflections | 16439 | ||
| <I/σ(I)> | 10.4 | ||
| Completeness [%] | 97.0 | 99.4 | 83.5 |
| Redundancy | 6.7 | 7.1 | 4.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7.8 | 277 | 100 mM Tris-Cl; 1.15 M sodium citrate, pH 7.8, vapor diffusion, temperature 277K |
