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 |