2CM7
Structural Basis for Inhibition of Protein Tyrosine Phosphatase 1B by Isothiazolidinone Heterocyclic Phosphonate Mimetics
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 |
| Temperature [K] | 93 |
| Detector technology | IMAGE PLATE |
| Detector | RIGAKU RAXIS IV |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 43.880, 88.380, 49.840 |
| Unit cell angles | 90.00, 96.84, 90.00 |
Refinement procedure
| Resolution | 8.000 - 2.100 |
| Rwork | 0.199 |
| R-free | 0.25420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ee0 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.557 |
| 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] | 34.900 | 2.180 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.070 | 0.300 |
| Number of reflections | 22079 | |
| <I/σ(I)> | 11.5 | 3.6 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 3.7 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.6 | 100 MM HEPES PH 6.6, 14-16% PEG 8000, AND 200 MM MAGNESIUM ACETATE |
