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 |