4E3N
Crystal structure of AmpC beta-lactamase in complex with a 2-trifluoromethyl-4-tetrazolyl benzene 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 | 2011-09-08 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.11587 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 118.160, 76.730, 97.900 |
| Unit cell angles | 90.00, 116.58, 90.00 |
Refinement procedure
| Resolution | 29.574 - 1.490 |
| R-factor | 0.1557 |
| Rwork | 0.154 |
| R-free | 0.18790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ke4 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.363 |
| Data scaling software | XSCALE |
| Refinement software | PHENIX (1.7.1_743) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 29.574 | 1.530 | |
| High resolution limit [Å] | 1.490 | 6.660 | 1.490 |
| Rmerge | 0.040 | 0.018 | 0.666 |
| Number of reflections | 127111 | 1304 | 9372 |
| <I/σ(I)> | 18.13 | 52.61 | 2.05 |
| Completeness [%] | 99.6 | 85.7 | 99.7 |
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 |
