4PHK
The Structural Basis of Differential Inhibition of Human Calpain by Indole and Phenyl alpha-Mercaptoacrylic Acids. The complex with (Z)-3-(4-chlorophenyl)-2-mercaptoacrylic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-09-23 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.9673 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 49.540, 80.090, 56.890 |
| Unit cell angles | 90.00, 91.33, 90.00 |
Refinement procedure
| Resolution | 80.090 - 2.050 |
| R-factor | 0.23333 |
| Rwork | 0.231 |
| R-free | 0.27936 |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.742 |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 80.090 | 2.100 |
| High resolution limit [Å] | 2.050 | 2.050 |
| Rmerge | 0.062 | 0.603 |
| Number of reflections | 25589 | |
| <I/σ(I)> | 10.8 | 2.3 |
| Completeness [%] | 91.8 | 70 |
| Redundancy | 3.4 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | PROTEIN WAS CRYSTALLIZED FROM 12% PEG6000, 20 MM CACL2, 50 MM CACODYLATE BUFFER, PH7.4 |
