9FQX
Pseudomonas aeruginosa Elastase in complex with a phosphonate based inhibitor (S-configured)
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, DESY BEAMLINE P11 |
| Synchrotron site | PETRA III, DESY |
| Beamline | P11 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-08-28 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 1.03 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 40.594, 89.839, 41.290 |
| Unit cell angles | 90.00, 114.42, 90.00 |
Refinement procedure
| Resolution | 44.920 - 1.800 |
| R-factor | 0.1453 |
| Rwork | 0.144 |
| R-free | 0.16660 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.769 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.920 | 1.864 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Number of reflections | 24776 | 2481 |
| <I/σ(I)> | 18.62 | |
| Completeness [%] | 99.2 | |
| Redundancy | 2 | |
| CC(1/2) | 0.998 | 0.959 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291.15 | 0.2 M Potassium chloride, 20.0% (w/v) PEG 3350 |
