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 |