3S75
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 | 42.378, 41.431, 72.496 |
Unit cell angles | 90.00, 104.66, 90.00 |
Refinement procedure
Resolution | 35.670 - 1.500 |
R-factor | 0.1528 |
Rwork | 0.151 |
R-free | 0.19080 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.028 |
RMSD bond angle | 2.402 |
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 | 1.530 |
High resolution limit [Å] | 1.500 | 4.070 | 1.500 |
Rmerge | 0.044 | 0.027 | 0.191 |
Number of reflections | 36000 | ||
<I/σ(I)> | 16.7 | ||
Completeness [%] | 91.7 | 99.5 | 51.7 |
Redundancy | 4.9 | 5.2 | 2.7 |
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 |