9FQD
Pseudomonas aeruginosa Elastase in complex with a phosphonate based inhibitor (R-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 | 2021-03-20 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 1.03 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 39.809, 43.700, 81.589 |
| Unit cell angles | 90.00, 98.12, 90.00 |
Refinement procedure
| Resolution | 38.440 - 1.700 |
| R-factor | 0.2073 |
| Rwork | 0.205 |
| R-free | 0.24420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.974 |
| 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] | 38.440 | 1.761 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Number of reflections | 29200 | 2915 |
| <I/σ(I)> | 13.13 | |
| Completeness [%] | 94.7 | |
| Redundancy | 1.9 | |
| CC(1/2) | 0.978 | 0.731 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 291.15 | 0.2 M Calcium acetate, PEG 8000, 0.1 M MES pH 6.5 |
