1L8G
Crystal structure of PTP1B complexed with 7-(1,1-Dioxo-1H-benzo[d]isothiazol-3-yloxymethyl)-2-(oxalyl-amino)-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU300 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Detector | MARRESEARCH |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 88.258, 88.258, 103.617 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 6.000 * - 2.500 |
| R-factor | 0.189 |
| Rwork | 0.189 |
| R-free | 0.27000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.018 * |
| RMSD bond angle | 3.700 * |
| Data reduction software | DENZO |
| Data scaling software | CCP4 ((TRUNCATE)) |
| Phasing software | AMoRE |
| Refinement software | X-PLOR (3.843) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.540 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.091 * | 0.302 * |
| Number of reflections | 16416 | |
| Completeness [%] | 98.9 | 97.5 |
| Redundancy | 4.1 * |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | peg 8000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 10 (mg/ml) | |
| 2 | 1 | drop | Tris | 10 (mM) | pH7.5 |
| 3 | 1 | drop | 25 (mM) | ||
| 4 | 1 | drop | EDTA | 0.2 (mM) | |
| 5 | 1 | drop | dithiothreitol | 3 (mM) | |
| 6 | 1 | reservoir | HEPES | 0.1 (M) | pH7.5 |
| 7 | 1 | reservoir | sodium acetate | 0.2-0.4 (M) | or magnesium acetate |
| 8 | 1 | reservoir | PEG8000 | 12-16 (%) |
