4AVY
The AEROPATH project and Pseudomonas aeruginosa high-throughput crystallographic studies for assessment of potential targets in early stage drug discovery.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | P 64 2 2 |
| Unit cell lengths | 105.689, 105.689, 204.930 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 36.780 - 2.000 |
| R-factor | 0.17041 |
| Rwork | 0.170 |
| R-free | 0.18208 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1x1e |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.319 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 36.800 | 2.030 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.080 | 0.540 |
| Number of reflections | 41619 | |
| <I/σ(I)> | 37.9 | 5.4 |
| Completeness [%] | 94.7 | 97.1 |
| Redundancy | 12.3 | 12.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 4.5 | 1.56M SODIUM ACETATE, 0.09M AMMONIUM TARTATE, 3.201% BUTANEDIOL, 0.1M SODIUM ACETATE PH 5 |
