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 |