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 |
