6UN1
Crystal structure of Pseudomonas aeruginosa PBP3 in complex with temocillin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-BM |
| Synchrotron site | APS |
| Beamline | 19-BM |
| Temperature [K] | 80 |
| Detector technology | CCD |
| Collection date | 2018-06-23 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 67.126, 81.712, 88.082 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 33.590 - 2.260 |
| R-factor | 0.1731 |
| Rwork | 0.170 |
| R-free | 0.23390 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3oc2 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.583 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.290 |
| High resolution limit [Å] | 2.250 | 6.100 | 2.250 |
| Rmerge | 0.093 | 0.036 | 0.692 |
| Rmeas | 0.107 | 0.042 | 0.802 |
| Rpim | 0.052 | 0.021 | 0.397 |
| Total number of observations | 89234 | ||
| Number of reflections | 22516 | 1246 | 1088 |
| <I/σ(I)> | 6.8 | ||
| Completeness [%] | 97.2 | 96.7 | 96.3 |
| Redundancy | 4 | 3.7 | 3.8 |
| CC(1/2) | 0.996 | 0.652 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 20% PEG 3350 0.2 M CaOAc |
