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 |