4E3K
Crystal structure of AmpC beta-lactamase in complex with a designed 4-tetrazolyl pyridine sulfonamide boronic acid inhibitor
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] | 80 |
| Detector technology | CCD |
| Collection date | 2011-04-15 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.11587 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 119.120, 76.820, 97.830 |
| Unit cell angles | 90.00, 116.25, 90.00 |
Refinement procedure
| Resolution | 29.578 - 1.430 |
| R-factor | 0.1673 |
| Rwork | 0.166 |
| R-free | 0.19920 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ke4 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.317 |
| Data scaling software | XSCALE |
| Refinement software | PHENIX (1.7.1_743) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 29.578 | 1.470 | |
| High resolution limit [Å] | 1.430 | 6.400 | 1.430 |
| Rmerge | 0.036 | 0.019 | 0.445 |
| Number of reflections | 139979 | 1083 | 9806 |
| <I/σ(I)> | 15.21 | 34.2 | 2.03 |
| Completeness [%] | 95.9 | 63.2 | 91.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.8 | 293 | 1.7 M POTASSIUM PHOSPHATE, pH 8.8, vapor diffusion, hanging drop, temperature 293K |
