3BEC
Crystal structure of E. coli penicillin-binding protein 5 in complex with a peptide-mimetic cephalosporin
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 | 2006-11-11 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97934 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 109.500, 50.500, 85.400 |
| Unit cell angles | 90.00, 121.10, 90.00 |
Refinement procedure
| Resolution | 40.820 - 1.600 |
| R-factor | 0.19328 |
| Rwork | 0.192 |
| R-free | 0.21473 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1nzo |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.295 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.000 | 1.660 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.074 | 0.414 |
| Number of reflections | 51428 | |
| <I/σ(I)> | 25.7 | 1.8 |
| Completeness [%] | 97.3 | 82.7 |
| Redundancy | 3.5 | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 294 | 100mM Tris pH 8.0, 8% PEG 400, VAPOR DIFFUSION, SITTING DROP, temperature 294K |
