3ITB
Crystal structure of Penicillin-Binding Protein 6 (PBP6) from E. coli in complex with a substrate fragment
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-04-10 |
| Detector | ADSC QUANTUM Q315r |
| Wavelength(s) | 1.11587 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 57.534, 185.351, 82.329 |
| Unit cell angles | 90.00, 100.99, 90.00 |
Refinement procedure
| Resolution | 40.200 - 1.800 |
| R-factor | 0.207 |
| Rwork | 0.205 |
| R-free | 0.25400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | apo PBP6 model |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.733 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | REFMAC (5.5.0072) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.860 |
| High resolution limit [Å] | 1.800 | 3.880 | 1.800 |
| Rmerge | 0.070 | 0.046 | 0.590 |
| Number of reflections | 136723 | ||
| <I/σ(I)> | 16.5 | ||
| Completeness [%] | 88.0 | 92.9 | 84 |
| Redundancy | 2.2 | 2.3 | 2.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.5 | 292 | PEG 8000, pH 4.5, vapor diffusion, hanging drop, temperature 292K |
