4B79
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 I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | P 64 2 2 |
| Unit cell lengths | 103.910, 103.910, 205.520 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 67.700 - 1.980 |
| R-factor | 0.19364 |
| Rwork | 0.193 |
| R-free | 0.21336 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4avy |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.392 |
| 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] | 67.700 | 2.030 |
| High resolution limit [Å] | 1.980 | 1.980 |
| Rmerge | 0.070 | 0.670 |
| Number of reflections | 44233 | |
| <I/σ(I)> | 27.7 | 4.1 |
| Completeness [%] | 99.8 | 99.5 |
| Redundancy | 12.9 | 13.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5 | 1.56M SODIUM ACETATE, 0.1M AMMONIUM TARTATE, 3.2% BUTANEDIOL, 0.1M SODIUM ACETATE PH 5 |
