4ROL
Deoxyhemoglobin in complex with imidazolylacryloyl derivatives
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2014-05-12 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 61.645, 76.570, 53.198 |
| Unit cell angles | 90.00, 98.02, 90.00 |
Refinement procedure
| Resolution | 30.970 - 1.700 |
| R-factor | 0.182 |
| Rwork | 0.182 |
| R-free | 0.20500 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 2dn2 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.500 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | CNS |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 33.590 | 1.760 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.074 | 0.193 |
| Number of reflections | 52644 | |
| <I/σ(I)> | 8.4 | 4.4 |
| Completeness [%] | 97.7 | 96.8 |
| Redundancy | 3.03 | 3.03 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | LIQUID DIFFUSION | 6.8 | 298 | 3.2 M sulfate/phosphate precipitant, pH 6.8, LIQUID DIFFUSION, temperature 298K |
