6QEO
Crystal structure of Porcine Pancreatic Elastase (PPE) in complex with the 3-Oxo-beta-Sultam inhibitor LMC269
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-3 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-3 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-03-02 |
| Detector | DECTRIS EIGER X 4M |
| Wavelength(s) | 0.967 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 50.740, 57.714, 74.656 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 33.940 - 1.300 |
| R-factor | 0.1319 |
| Rwork | 0.130 |
| R-free | 0.16740 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ym9 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.172 |
| Data reduction software | XDS (20180409) |
| Data scaling software | Aimless (0.7.1) |
| Phasing software | PHASER |
| Refinement software | BUSTER-TNT |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 33.940 | 1.350 |
| High resolution limit [Å] | 1.300 | 1.300 |
| Rmerge | 0.045 | 0.650 |
| Rpim | 0.024 | 0.440 |
| Number of reflections | 49091 | 2456 |
| <I/σ(I)> | 13.4 | |
| Completeness [%] | 91.8 | 52 |
| Redundancy | 4.3 | 2.8 |
| CC(1/2) | 0.990 | 0.630 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.9 | 293.15 | 70 % (V/V) MPD 10 mM KP pH 5.9 |
