4PHJ
The Structural Basis of Differential Inhibition of Human Calpain by Indole and Phenyl alpha-Mercaptoacrylic Acids: Human unliganded protein
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 | CCD |
| Collection date | 2013-03-16 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | .92 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 49.630, 79.310, 57.100 |
| Unit cell angles | 90.00, 91.52, 90.00 |
Refinement procedure
| Resolution | 49.610 - 1.600 |
| R-factor | 0.16794 |
| Rwork | 0.166 |
| R-free | 0.19959 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1alv |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.858 |
| 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] | 49.610 | 1.640 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.050 | 0.514 |
| Number of reflections | 51828 | |
| <I/σ(I)> | 12.7 | 2.3 |
| Completeness [%] | 89.0 | 83.8 |
| Redundancy | 4.1 | 4.2 |
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 |
