3IC2
Crystal Structure of liganded hemoglobin in complex with a potent antisickling agent, INN-266
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2008-10-23 |
| Detector | RIGAKU RAXIS |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 92.000, 92.000, 144.130 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 34.870 - 2.400 |
| R-factor | 0.21 |
| Rwork | 0.206 |
| R-free | 0.24600 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1bbb |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.700 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Refinement software | CNS (1.0) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 34.870 | 34.870 | 2.490 |
| High resolution limit [Å] | 2.400 | 5.170 | 2.400 |
| Rmerge | 0.082 | 0.034 | 0.268 |
| Total number of observations | 9514 | 9240 | |
| Number of reflections | 28009 | ||
| <I/σ(I)> | 10 | 22.8 | 4.1 |
| Completeness [%] | 99.2 | 97.2 | 99.3 |
| Redundancy | 3.01 | 3.04 | 2.95 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | LIQUID DIFFUSION | 6.5 | 298 | 3.2 - 3.6 M Sulfate/phosphate precipitant, pH 6.5, LIQUID DIFFUSION, temperature 298K |
