6P55
Crystal structure of transpeptidase domain of PBP2 from Neisseria gonorrhoeae acylated by cefixime
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2018-09-09 |
| Detector | RAYONIX MX300-HS |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.493, 78.013, 86.902 |
| Unit cell angles | 90.00, 90.54, 90.00 |
Refinement procedure
| Resolution | 44.490 - 1.740 |
| R-factor | 0.161 |
| Rwork | 0.160 |
| R-free | 0.18800 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.371 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | FFT |
| Refinement software | REFMAC (5.8.0218) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.490 | 1.770 |
| High resolution limit [Å] | 1.740 | 1.740 |
| Rmerge | 0.085 | 0.383 |
| Rpim | 0.033 | 0.158 |
| Number of reflections | 60961 | 3014 |
| <I/σ(I)> | 54.1 | 4.6 |
| Completeness [%] | 99.9 | 99 |
| Redundancy | 7.5 | 6.7 |
| CC(1/2) | 0.995 | 0.938 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 9.3 | 291 | 0.1 M CHES, 40% PEG600 |
