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 |