6XD9
Carbonmonoxy hemoglobin in complex with the antisickling agent 2-hydroxy-6-((6-(hydroxymethyl)pyridin-2-yl)methoxy)benzaldehyde (VZHE039)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 93 |
Detector technology | PIXEL |
Collection date | 2016-09-13 |
Detector | DECTRIS EIGER R 4M |
Wavelength(s) | 1.5419 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 62.778, 82.628, 104.997 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.343 - 2.100 |
R-factor | 0.2002 |
Rwork | 0.197 |
R-free | 0.25820 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1bbb |
RMSD bond length | 0.003 |
RMSD bond angle | 0.696 |
Data reduction software | d*TREK |
Data scaling software | CrystalClear (2.0) |
Phasing software | PHASER |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.343 | 29.340 | 2.180 |
High resolution limit [Å] | 2.100 | 4.520 | 2.100 |
Rmerge | 0.068 | 0.031 | 0.342 |
Rmeas | 0.076 | 0.035 | 0.387 |
Number of reflections | 31379 | 3320 | 3067 |
<I/σ(I)> | 12.4 | 30 | 3.9 |
Completeness [%] | 96.3 | 96 | 95.4 |
Redundancy | 4.62 | 4.85 | 4.47 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | BATCH MODE | 7.4 | 298 | 25% PEG 6000, 0.1M HEPES |