4YM9
Crystal structure of Porcine Pancreatic Elastase (PPE) in complex with the novel inhibitor JM102
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | BRUKER AXS MICROSTAR |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-05-10 |
| Detector | Bruker Platinum 135 |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 51.026, 58.340, 74.923 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.408 - 1.800 |
| R-factor | 0.1302 |
| Rwork | 0.129 |
| R-free | 0.15670 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2v35 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.305 |
| Data reduction software | SAINT |
| Data scaling software | SADABS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: dev_1830)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.030 | 1.900 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.046 | 0.147 |
| <I/σ(I)> | 30.4 | 5.2 |
| Completeness [%] | 94.0 | 67.9 |
| Redundancy | 10.4 | 1.33 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.1 | 295.15 | 200 mM Na2SO4 100 mM NaCH3COO |
