4PHN
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 I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-03-17 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.92 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 49.530, 70.560, 58.670 |
| Unit cell angles | 90.00, 108.79, 90.00 |
Refinement procedure
| Resolution | 39.050 - 1.790 |
| R-factor | 0.18577 |
| Rwork | 0.183 |
| R-free | 0.22826 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1alv |
| RMSD bond length | 0.020 |
| RMSD bond angle | 2.008 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.050 | 1.840 |
| High resolution limit [Å] | 1.790 | 1.790 |
| Rmerge | 0.041 | 0.622 |
| Number of reflections | 35505 | |
| <I/σ(I)> | 16.6 | 2.1 |
| Completeness [%] | 98.4 | 99.9 |
| Redundancy | 3.7 | 3.9 |
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 |
