1NO6
Potent, Selective Protein Tyrosine Phosphatase 1B Inhibitor Compound 5 Using a Linked-Fragment Strategy
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU300 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2000-02-05 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 88.900, 88.900, 105.680 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 19.250 - 2.400 |
| R-factor | 0.204 |
| Rwork | 0.202 |
| R-free | 0.26700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1TYR and initial internal refinement. |
| RMSD bond length | 0.012 |
| RMSD bond angle | 23.000 * |
| Data scaling software | HKL-2000 |
| Phasing software | CNX (2000) |
| Refinement software | CNX (2000) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.430 |
| High resolution limit [Å] | 2.350 | 2.350 |
| Rmerge | 0.061 | 0.480 |
| Number of reflections | 18998 | |
| <I/σ(I)> | 29.2 | 2.6 |
| Completeness [%] | 92.4 | 94.1 |
| Redundancy | 5.6 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | unknown * | 7.1 | 277 | Precipitant buffer 100 mM Hepes, 0.2 M Magnesium Acetate, 14% PEG8000, pH 7.1, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | 1 | protein | 3-4 (mg/ml) | |
| 2 | 1 | 1 | dithiothreitol | 2-4 (mM) |
