5URC
Design, Synthesis, Functional and Biological Evaluation of Ether and Ester Derivatives of the Antisickling Agent 5-HMF for the Treatment of Sickle Cell Disease
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 |
| Temperature [K] | 93 |
| Detector technology | IMAGE PLATE |
| Collection date | 2016-08-05 |
| Detector | RIGAKU |
| Wavelength(s) | 1.5419 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 62.642, 83.328, 104.954 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.320 - 1.850 |
| R-factor | 0.179 |
| Rwork | 0.179 |
| R-free | 0.22300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1bbb |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.700 |
| Data scaling software | CrystalClear (2.0) |
| Phasing software | PHENIX (1.6.4) |
| Refinement software | CNS (1.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.320 | 1.920 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.038 | 0.173 |
| Number of reflections | 47163 | 4518 |
| <I/σ(I)> | 21.5 | 6.5 |
| Completeness [%] | 99.1 | 96.5 |
| Redundancy | 4.28 | 3.71 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 7.4 | 298 | 25% PEG4000, 0.1 M Hepes, 40 mM Sodium Chloride |
