2CNG
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 | 74.520, 76.180, 88.560 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 7.000 - 1.900 |
| Rwork | 0.208 |
| R-free | 0.23900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1eeo |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.674 |
| 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] | 24.000 | 1.970 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.070 | 0.430 |
| Number of reflections | 40309 | |
| <I/σ(I)> | 11.5 | 3.1 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 5.11 | 4.98 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.5 | 100 MM TRIS PH 8.5, 17% PEG 20K, AND 100 MM MAGNESIUM CHLORIDE |
