4PHM
The Structural Basis of Differential Inhibition of Human Calpain by Indole and Phenyl alpha-Mercaptoacrylic Acids
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 | 2013-03-23 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.9673 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 49.410, 79.340, 57.260 |
| Unit cell angles | 90.00, 91.23, 90.00 |
Refinement procedure
| Resolution | 41.930 - 2.030 |
| R-factor | 0.19987 |
| Rwork | 0.197 |
| R-free | 0.25094 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4phj |
| RMSD bond length | 0.019 |
| RMSD bond angle | 2.007 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.930 | 2.080 |
| High resolution limit [Å] | 2.030 | 2.030 |
| Rmerge | 0.038 | 0.655 |
| Number of reflections | 27196 | |
| <I/σ(I)> | 17.9 | 2.4 |
| Completeness [%] | 95.0 | 78.4 |
| Redundancy | 3.5 | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 50 mM sodium cacodylate, 12.5% PEG6000, 20 mM calcium chloride and 10 mM DTT at pH 7.0 |
