6I1E
Crystal structure of Pseudomonas aeruginosa Penicillin-Binding Protein 3 in complex with amoxicillin
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-02-10 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.98 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 68.440, 82.780, 89.440 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 60.750 - 1.640 |
R-factor | 0.21943 |
Rwork | 0.219 |
R-free | 0.23610 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6hzr |
RMSD bond length | 0.007 |
RMSD bond angle | 1.125 |
Data reduction software | xia2 |
Data scaling software | XSCALE |
Phasing software | MrBUMP |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 60.750 | 1.670 |
High resolution limit [Å] | 1.640 | 1.640 |
Rmeas | 0.094 | |
Number of reflections | 62985 | |
<I/σ(I)> | 13.2 | |
Completeness [%] | 100.0 | |
Redundancy | 9.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 294 | 25% (w/v) polyethylene glycol 3,350, 0.1M Bis-Tris propane pH 7.8 and 1% (w/v) protamine sulphate |