4B1F
Design of Inhibitors of Helicobacter pylori Glutamate Racemase as Selective Antibacterial Agents: Incorporation of Imidazoles onto a Core Pyrazolopyrimidinedione Scaffold to Improve Bioavailabilty
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF |
| Synchrotron site | ESRF |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | MARRESEARCH |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 61.933, 75.974, 108.935 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 24.670 - 2.050 |
| R-factor | 0.18796 |
| Rwork | 0.185 |
| R-free | 0.23931 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.830 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0027) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 6.000 | 2.100 |
| High resolution limit [Å] | 2.050 | 2.050 |
| Rmerge | 0.080 | 0.320 |
| Number of reflections | 29091 | |
| <I/σ(I)> | 7.8 | 2.2 |
| Completeness [%] | 93.8 | 90.7 |
| Redundancy | 4.1 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
