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 |