2FMG
Carbonic anhydrase activators. Activation of isoforms I, II, IV, VA, VII and XIV with L- and D- phenylalanine and crystallographic analysis of their adducts with isozyme II: sterospecific recognition within the active site of an enzyme and its consequences for the drug design, structure with L-phenylalanine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SEALED TUBE |
Source details | OXFORD DIFFRACTION ENHANCE ULTRA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2005-10-27 |
Detector | OXFORD SAPPHIRE CCD |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.990, 41.410, 72.200 |
Unit cell angles | 90.00, 104.40, 90.00 |
Refinement procedure
Resolution | 15.000 - 1.600 |
Rwork | 0.220 |
R-free | 0.24000 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 1.360 |
Data reduction software | MOSFLM |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 15.000 | 1.680 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.095 | |
Number of reflections | 29735 | |
<I/σ(I)> | 11.3 | |
Completeness [%] | 34.0 | 40 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.7 | 277 | 2.4-2.5 M (NH4)2SO4 in 50mM Tris.HCl pH 7.7-7.8, 1 mM sodium 4-(hydroxymercury)benzoate, VAPOR DIFFUSION, HANGING DROP, temperature 277K |