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 |
