3S72
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 | 42.130, 41.449, 72.524 |
| Unit cell angles | 90.00, 104.53, 90.00 |
Refinement procedure
| Resolution | 23.810 - 1.600 |
| R-factor | 0.161 |
| Rwork | 0.159 |
| R-free | 0.19890 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.027 |
| RMSD bond angle | 2.245 |
| 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 | 1.630 |
| High resolution limit [Å] | 1.600 | 4.340 | 1.600 |
| Rmerge | 0.058 | 0.043 | 0.391 |
| Number of reflections | 29906 | ||
| <I/σ(I)> | 16.2 | ||
| Completeness [%] | 92.8 | 98.1 | 70.1 |
| Redundancy | 6.7 | 6.6 | 5.4 |
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, VAPOR DIFFUSION |
