1WW2
Crystallographic studies on two bioisosteric analogues, N-acetyl-beta-D-glucopyranosylamine and N-trifluoroacetyl-beta-D-glucopyranosylamine, potent inhibitors of muscle glycogen phosphorylase
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-2 |
Synchrotron site | ESRF |
Beamline | ID14-2 |
Temperature [K] | 298 |
Detector technology | CCD |
Collection date | 2001-06-12 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.933 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 128.752, 128.752, 116.121 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.360 - 1.900 |
R-factor | 0.189 |
Rwork | 0.189 |
R-free | 0.21300 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 2prj |
RMSD bond length | 0.006 |
RMSD bond angle | 1.300 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | CNS (1.0) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 29.360 | 1.930 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.097 | 0.445 |
Number of reflections | 68661 | |
<I/σ(I)> | 6.6 | 2.4 |
Completeness [%] | 89.2 | 89.5 |
Redundancy | 4.1 | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | SMALL TUBES | 6.7 | 289 | 10mM Bes buffer, 3mM DDT, pH 6.7, SMALL TUBES, temperature 289K |