6I1I
Crystal structure of TP domain from Escherichia coli penicillin-binding protein 3 in complex with penicillin
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 | 2018-07-13 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.98 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 99.714, 147.672, 43.254 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.250 - 1.750 |
| R-factor | 0.22155 |
| Rwork | 0.220 |
| R-free | 0.24704 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4bjp |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.422 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | MrBUMP |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.250 | 1.780 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmeas | 0.204 | |
| Number of reflections | 32743 | |
| <I/σ(I)> | 6.8 | |
| Completeness [%] | 99.9 | |
| Redundancy | 7.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 294 | 20% PEG 6,000, 0.1 M CaCl2, 15% ethylene glycol and 0.1 M TrisHCl pH 9 |
