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 |