3IXB
X-ray crystal structure of the extended-spectrum AmpC E219K mutant beta-lactamase complexed with benzo(b)thiophene-2-boronic acid (BZB) at 1.63 Angstrom resolution
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 | 2009-07-16 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 1.11587 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 117.061, 77.412, 97.235 |
| Unit cell angles | 90.00, 115.58, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.630 |
| R-factor | 0.17811 |
| Rwork | 0.177 |
| R-free | 0.20758 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ke4 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.396 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.3.9) |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 87.702 |
| High resolution limit [Å] | 1.630 |
| Number of reflections | 97467 |
| Completeness [%] | 99.9 |
| Redundancy | 4.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.7 | 293 | 1.7M KPi, pH 8.7, 360 uM benzo(b)thiophene-2-boronic acid, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
