2CNE
Structural Insights into the Design of Nonpeptidic Isothiazolidinone- Containing Inhibitors of Protein Tyrosine Phosphatase 1B
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 |
| Temperature [K] | 93 |
| Detector technology | IMAGE PLATE |
| Detector | RIGAKU MSC RAXIS IV |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 62.110, 70.980, 83.780 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.800 |
| Rwork | 0.197 |
| R-free | 0.23700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1eeo |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.697 |
| Data reduction software | CrystalClear |
| Data scaling software | CrystalClear |
| Phasing software | CNX |
| Refinement software | CNX (2002) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.500 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.070 | 0.510 |
| Number of reflections | 33472 | |
| <I/σ(I)> | 10.9 | 1.7 |
| Completeness [%] | 95.3 | 92.6 |
| Redundancy | 2.7 | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.5 | 100 MM TRIS, PH 8.5, 1.4-1.8 M AMMONIUM SULFATE |
