3CUV
Tracking structure activity relationships of glycogen phosphorylase inhibitors: synthesis, kinetic and crystallographic evaluation of analogues of N-(-D-glucopyranosyl)-N'-oxamides
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SRS BEAMLINE PX14.1 |
| Synchrotron site | SRS |
| Beamline | PX14.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-10-09 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.488 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 126.450, 126.450, 115.465 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.970 - 1.930 |
| R-factor | 0.19768 |
| Rwork | 0.196 |
| R-free | 0.23096 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1hlf |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.989 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.960 |
| High resolution limit [Å] | 1.930 | 1.930 |
| Number of reflections | 70802 | |
| <I/σ(I)> | 11.6 | 4.1 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 6.2 | 6.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | SMALL TUBES | 6.7 | 287 | BES, EDTA, pH6.7, SMALL TUBES, temperature 287K |
