3S77
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 Q315 |
| Wavelength(s) | 1.100 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.126, 41.094, 71.956 |
| Unit cell angles | 90.00, 104.32, 90.00 |
Refinement procedure
| Resolution | 28.960 - 1.860 |
| R-factor | 0.1803 |
| Rwork | 0.178 |
| R-free | 0.21900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.024 |
| RMSD bond angle | 2.224 |
| 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 | 1.890 |
| High resolution limit [Å] | 1.860 | 5.050 | 1.860 |
| Rmerge | 0.079 | 0.041 | 0.505 |
| Number of reflections | 19847 | ||
| <I/σ(I)> | 9.7 | ||
| Completeness [%] | 96.7 | 99.1 | 79.4 |
| Redundancy | 5.1 | 5.2 | 3.4 |
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 |
