1ONY
Oxalyl-Aryl-Amino Benzoic Acid inhibitors of PTP1B, compound 17
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU300 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2000-08-01 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 89.015, 89.015, 105.352 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 17.440 - 2.150 |
| R-factor | 0.206 |
| Rwork | 0.194 |
| R-free | 0.22000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1TYR and initial internal refinement |
| RMSD bond length | 0.007 |
| RMSD bond angle | 22.700 * |
| Data scaling software | HKL-2000 |
| Phasing software | CNX (2000) |
| Refinement software | CNX (2000) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.065 | 0.571 |
| Number of reflections | 30332 | |
| <I/σ(I)> | 16.9 | 2.1 |
| Completeness [%] | 81.3 | 96.5 |
| Redundancy | 4.8 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 * | 4 * | Puius, Y.A., (1997) Proc.Natl.Acad.Sci.USA, 94, 13420. * |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 5 (mg/ml) | |
| 10 | 1 | reservoir | HEPES | 0.1 (mM) | |
| 11 | 1 | reservoir | magnesium acetate | 0.2 (M) | |
| 12 | 1 | reservoir | PEG8000 | 12-14 (%(w/v)) | |
| 2 | 1 | drop | Tris-HCl | 5 (mM) | |
| 3 | 1 | drop | 12.5 (mM) | ||
| 4 | 1 | drop | EDTA | 0.1 (mM) | |
| 5 | 1 | drop | dithiothreitol | 1.5 (mM) | |
| 6 | 1 | drop | BPPM | 1.7 (mM) | |
| 7 | 1 | drop | HEPES | 0.05 (mM) | |
| 8 | 1 | drop | magnesium acetate | 0.1 (M) | |
| 9 | 1 | drop | PEG8000 | 6-7 (%(w/v)) |
