9MCZ
Crystal structure of the transpeptidase domain of PBP2 from the Neisseria gonorrhoeae cephalosporin decreased susceptibility strain 35/02 in complex with boronate inhibitor VNRX-6884
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-10-31 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 50.586, 60.735, 110.281 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.900 - 1.890 |
| Rwork | 0.173 |
| R-free | 0.20500 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.580 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | FFT |
| Refinement software | REFMAC (5.8.0352) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 38.900 | 1.960 |
| High resolution limit [Å] | 1.890 | 1.890 |
| Rmerge | 0.109 | 0.708 |
| Rmeas | 0.117 | 0.761 |
| Rpim | 0.044 | 0.276 |
| Number of reflections | 27662 | 2643 |
| <I/σ(I)> | 15.9 | 3.1 |
| Completeness [%] | 99.3 | 96.1 |
| Redundancy | 7.1 | 7.4 |
| CC(1/2) | 0.998 | 0.839 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 9.3 | 291 | 40% PEG 600, 0.1 M CHES, PH 9.3 |
