9MD0
Crystal structure of the transpeptidase domain of PBP2 from the Neisseria gonorrhoeae cephalosporin decreased susceptibility strain 35/02 in complex with boronate inhibitor VNRX-6752
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 | 2020-10-17 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 50.464, 60.224, 110.340 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.680 - 2.613 |
| Rwork | 0.175 |
| R-free | 0.23190 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.570 |
| 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] | 38.700 | 2.700 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.199 | 0.713 |
| Rmeas | 0.215 | 0.769 |
| Rpim | 0.080 | 0.283 |
| Number of reflections | 10571 | 975 |
| <I/σ(I)> | 14.1 | 4.2 |
| Completeness [%] | 98.9 | 94.3 |
| Redundancy | 7.2 | 7.4 |
| CC(1/2) | 0.988 | 0.831 |
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 |
