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 |