1Q1M
A Highly Efficient Approach to a Selective and Cell Active PTP1B inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU300 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2002-01-23 |
Detector | MARRESEARCH |
Wavelength(s) | 1.5418 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 88.294, 88.294, 104.378 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 18.800 - 2.600 |
R-factor | 0.208 |
Rwork | 0.187 |
R-free | 0.22300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1TYR and other refined complexes. RESIDUE CYS215 LISTED IN REMARK 500 CORRESPONDS TO THE ACTIVE SITE CYS WHICH IS KNOWN TO BE IN A STRAINED CONFORMATION IN THIS CLASS OF ENZYMES. |
RMSD bond length | 0.007 |
RMSD bond angle | 21.800 * |
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 | 2.690 |
High resolution limit [Å] | 2.600 | 2.600 |
Rmerge | 0.082 | 0.498 |
Number of reflections | 14064 | |
<I/σ(I)> | 11.9 | 1.7 |
Completeness [%] | 94.0 | 75.1 |
Redundancy | 7.6 | 2.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | unknown * | 7.1 | 277 | Precipitation buffer: 100 mM HEPES, 0.2 M Magnesium Acetate, 14% PEG8000, pH 7.10, VAPOR DIFFUSION, HANGING DROP, temperature 277K |