2CNI
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 | 67.030, 73.090, 88.110 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 8.000 - 2.000 |
Rwork | 0.204 |
R-free | 0.24740 |
Structure solution method | OTHER |
RMSD bond length | 0.009 |
RMSD bond angle | 1.573 |
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] | 20.300 | 2.070 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.100 | 0.390 |
Number of reflections | 29755 | |
<I/σ(I)> | 7.6 | 3 |
Completeness [%] | 99.5 | 99.9 |
Redundancy | 3.7 | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 8.5 | 100 MM TRIS PH 8.5, 17% PEG 20000, AND 100 MM MAGNESIUM CHLORIDE |