7AJR
Virtual screening approach leading to the identification of a novel and tractable series of Pseudomonas aeruginosa elastase inhibitors
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID30B |
| Synchrotron site | ESRF |
| Beamline | ID30B |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-10-27 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.977170 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 44.122, 51.260, 120.708 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.226 - 1.750 |
| Rwork | 0.208 |
| R-free | 0.23990 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ezm |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.456 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.226 | 1.780 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Number of reflections | 28269 | 1500 |
| <I/σ(I)> | 11.9 | |
| Completeness [%] | 99.5 | 98 |
| Redundancy | 6.2 | 6.2 |
| CC(1/2) | 0.996 | 0.591 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 0.1M MOPS pH 6.5 and 1.5M ammonium sulfate |
