1PH0
Non-carboxylic Acid-Containing Inhibitor of PTP1B Targeting the Second Phosphotyrosine Site
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2001-02-02 |
Detector | MARRESEARCH |
Wavelength(s) | 1.5418 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 88.940, 88.940, 105.363 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 19.800 - 2.200 |
R-factor | 0.213 |
Rwork | 0.192 |
R-free | 0.22700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1PTY and internal refinement of other PTP1B:ligand complexes |
RMSD bond length | 0.007 |
RMSD bond angle | 22.300 * |
Data scaling software | HKL-2000 |
Phasing software | CNX (2000) |
Refinement software | CNX (2000) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 2.280 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.080 | 0.375 |
Number of reflections | 22263 | |
<I/σ(I)> | 20.9 | 2.1 |
Completeness [%] | 96.3 | 75.4 |
Redundancy | 4.41 | 4.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | unknown * | 7.1 | 277 | Precipiation buffer: 100 mM Hepes, 0.2 M Magnesium Acetate, 14% v/v PEG8000, pH 7.1, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | 1 | protein | 3-4 (mg/ml) | |
2 | 1 | 1 | dithiothreitol | 2-4 (mM) |