6BNR
Carbonmonoxy hemoglobin in complex with the antisickling agent 5-methoxy-2-(pyridin-2-ylmethoxy)benzaldehyde (INN310)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 |
Temperature [K] | 93 |
Detector technology | IMAGE PLATE |
Collection date | 2016-08-18 |
Detector | RIGAKU |
Wavelength(s) | 1.5419 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 62.817, 83.550, 104.915 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.400 - 1.950 |
R-factor | 0.206 |
Rwork | 0.206 |
R-free | 0.26400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3r5i |
RMSD bond length | 0.007 |
RMSD bond angle | 1.600 |
Data reduction software | CrystalClear (2.0) |
Data scaling software | d*TREK (2.0) |
Phasing software | PHENIX |
Refinement software | CNS (1.2) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 29.400 | 2.020 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.058 | 0.467 |
Rmeas | 0.066 | 0.542 |
Number of reflections | 40595 | |
<I/σ(I)> | 11.8 | 2.3 |
Completeness [%] | 99.1 | 99.3 |
Redundancy | 3.97 | 3.76 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | BATCH MODE | 7.4 | 298 | 25% PEG 6000, 0.1M HEPES (pH 7.4) |