1WW3
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 | SRS BEAMLINE PX9.6 |
| Synchrotron site | SRS |
| Beamline | PX9.6 |
| Temperature [K] | 298 |
| Detector technology | CCD |
| Collection date | 2001-03-16 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.87 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 128.789, 128.789, 116.234 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.070 - 1.800 |
| R-factor | 0.191 |
| Rwork | 0.191 |
| R-free | 0.21600 |
| 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] | 28.070 | 1.830 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.041 | 0.420 |
| Number of reflections | 568131 | |
| <I/σ(I)> | 11.9 | 1.9 |
| Completeness [%] | 99.0 | 97.5 |
| Redundancy | 3.7 | 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 |
