3R5I
Crystal structure of liganded Hemoglobin complexed with a potent Antisickling agent, INN-312
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2011-01-23 |
| Detector | RIGAKU RAXIS |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 92.100, 92.100, 143.788 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 20.090 - 2.200 |
| R-factor | 0.2119 |
| Rwork | 0.209 |
| R-free | 0.26800 |
| Structure solution method | isomorphous refinement |
| Starting model (for MR) | 3ic0 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.800 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | CNS |
| Refinement software | CNS (1.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.510 | 2.280 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.067 | 0.342 |
| Number of reflections | 36347 | |
| <I/σ(I)> | 10.5 | 3.3 |
| Completeness [%] | 99.6 | 100 |
| Redundancy | 4.61 | 4.59 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | LIQUID DIFFUSION | 6.4 | 298 | 3.2 M Na+/K+ phosphate, pH 6.4, LIQUID DIFFUSION, temperature 298K |
