5KSH
Crystal structure of penicillin-binding protein 2 from Neisseria gonorrhoeae containing an A501T mutation associated with cephalosporin resistance
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 | CCD |
| Collection date | 2011-10-19 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 57.600, 137.200, 229.800 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.110 - 2.400 |
| R-factor | 0.219 |
| Rwork | 0.218 |
| R-free | 0.24400 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3eqv |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.715 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | REFMAC (5.8.0103) |
| Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.000 | 2.440 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.107 | 0.988 |
| Number of reflections | 71874 | |
| <I/σ(I)> | 24.7 | 2.5 |
| Completeness [%] | 98.9 | 97.6 |
| Redundancy | 5.9 | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.25 | 297 | Grown over reservoirs containing 2.2M ammonium sulfate buffered with 100 mM Tris pH 8.25 |
