1QY0
Thermodynamics of Binding of 2-methoxy-3-isopropylpyrazine and 2-methoxy-3-isobutylpyrazine to the Major Urinary Protein
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SRS BEAMLINE PX14.1 |
| Synchrotron site | SRS |
| Beamline | PX14.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2002-04-05 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 1.49 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 53.627, 53.627, 137.008 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.000 - 1.800 |
| R-factor | 0.179 |
| Rwork | 0.177 |
| R-free | 0.21900 * |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1i06 |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.760 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | CNS (1.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.000 | 1.900 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.090 * | 0.220 * |
| Number of reflections | 18699 * | |
| <I/σ(I)> | 4.9 | 3 |
| Completeness [%] | 93.1 | 94.2 |
| Redundancy | 5.5 | 5.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.9 | 18 * | CADMIUM CHLORIDE, MALATE/HCL, pH 4.9, VAPOR DIFFUSION, HANGING DROP, temperature 291.0K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | reservoir | 55 (mM) | ||
| 2 | 1 | reservoir | malate | 100 (mM) | pH4.9 |
| 3 | 1 | drop | protein | 10 (mg/ml) |
