2CM8
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-MSC RAXIS-IV |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 88.290, 88.290, 104.170 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 8.000 - 2.100 |
| Rwork | 0.209 |
| R-free | 0.25320 |
| Structure solution method | OTHER |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.511 |
| 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] | 31.600 | 2.140 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.040 | 0.200 |
| Number of reflections | 31292 | |
| <I/σ(I)> | 32.5 | 9.4 |
| Completeness [%] | 99.6 | 98.9 |
| Redundancy | 10.6 | 10.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.6 | 100 MM HEPES PH 6.6, 14-16% PEG 8000, 200 MM MAGNESIUM ACETATE |
