6DI4
Rational Modification of Vanillin Derivatives to Stereospecifically Destabilize Sickle Hemoglobin Polymer Formation
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-08-04 |
| Detector | DECTRIS EIGER R 4M |
| Wavelength(s) | 1.5419 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 62.696, 83.404, 104.934 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.340 - 1.900 |
| R-factor | 0.195 |
| Rwork | 0.195 |
| R-free | 0.24900 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.700 |
| Data reduction software | CrysalisPro |
| Data scaling software | CrystalClear (2.0) |
| Refinement software | CNS (1.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.340 | 1.970 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Number of reflections | 43079 | |
| <I/σ(I)> | 15.7 | 3.8 |
| Completeness [%] | 97.8 | 95 |
| Redundancy | 4.13 | 3.68 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | BATCH MODE | 7.4 | 298 | 10-20% PEG6000, 100mM Hepes pH 7.4 |
