2CNH
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 | 66.900, 71.410, 87.580 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 8.000 - 1.800 |
| Rwork | 0.208 |
| R-free | 0.24030 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1eeo |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.607 |
| 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] | 19.900 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.040 | 0.280 |
| Number of reflections | 38984 | |
| <I/σ(I)> | 15.5 | 4 |
| Completeness [%] | 98.6 | 97.2 |
| Redundancy | 3.5 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.3 | 160 MM CALCIUM ACETATE, PH 7.3, 16% PEG 3350 |
